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Twelve spiro thiazolidinone compounds (A–L) were synthesized via either conventional thermal or ultrasonication techniques using Fe2O3 nanoparticles. The modification of the traditional procedure by using Fe2O3 nanoparticles led to enhancement of the yield of the desired candidates to 78–93% in approximately half reaction time compared with 58–79% without catalyst. The products were fully characterized using different analytical and spectroscopic techniques. The structure of the two derivatives 4-phenyl-1-thia-4-azaspirodecan-3-one (A) and 4-(p-tolyl)-1-thia-4-azaspirodecan-3-one (B) were also determined using single crystal X-ray diffraction and Hirshfeld surface analysis. The two compounds (A and B) were crystallized in the orthorhombic system with Pbca and P212121 space groups, respectively. In addition, the crystal packing of compounds revealed the formation of supramolecular array with a net of intermolecular hydrogen bonding interactions. The energy optimized geometries of some selected derivatives were performed by density functional theory (DFT/B3LYP). The reactivity descriptors were also calculated and correlated with their biological properties. All the reported compounds were screened for antimicrobial inhibitions. The two derivatives, F and J, exhibited the highest levels of bacterial inhibition with an inhibition zone of 10–17 mm. Also, the two derivatives, F and J, displayed the most potent fungal inhibition with an inhibition zone of 15–23 mm. Molecular docking investigations of some selected derivatives were performed using a B-DNA (PDB: 1BNA) as a macromolecular target. Structure and activity relationship of the reported compounds were correlated with the data of antimicrobial activities and the computed reactivity parameters. [ABSTRACT FROM AUTHOR]

The solid-state structure of triazaphenalenium hexahydropyrimidopyrimidinium bistosylate has been determined by single-crystal X-ray crystallography (Cc, Z = 4, a = 8.407(2) Å, b = 8.407(2) Å, c = 25.678(6) Å, β = 92.610(4)°, R1 = 0.0583), marking the first time that a tricyclic guanidinium-type carbocation has been structurally characterized. The orthoamide moiety in the triazaphenalenium ion was planar, and density functional theory calculations on the free triazaphenalenium ion indicated that the central carbon was the locus of positive charge in this ion. Hirshfeld surfaces and fingerprint plots of the packing in this structure revealed numerous weak (e.g., C-H···O, C-H···π) interactions among the ions in the compound. These ions were arranged in columns, each consisting of tosylate ions interdigitated with either triazaphenalenium or hexahydropyrimidopyrimidinium ions. These columns were linked by N–H···O hydrogen bonds between the hexahydropyrimidopyrimidinium moiety in one column and one of the two tosylates in a neighboring column. The net result of these packing forces was a layering of these columns in the bulk, with a polar (sulfonate-dominated) surface on one face of each layer and a nonpolar (methylene-dominated) surface on the opposite face. [ABSTRACT FROM AUTHOR]

The single crystals of the title compound (1) were grown from a water solution. The compound crystallizes in the centrosymmetric space group P21/c of the monoclinic system with eight molecules per unit cell. Multiple recrystallizations of the crystals from heavy water gives deuterated analogue 1d. The asymmetric unit of 1 contains two salt molecules. Both independent cations interact with anions via N−H...O hydrogen bonds with R22(8) and R21(6) graphs forming 1:1 salt molecules. Both salt molecules are linked by additional N−H...O and O−H...O hydrogen bonds with a graph R22(9). The oppositely charged components of the crystals, i.e., 1-(diaminomethylene)thiouron-1-ium cations and 2,3-pyridine-dicarboxylate anions, interact each other forming three-dimensional supramolecular hydrogen bonded network. The interactions between the components as well as between the 1:1 salt molecules were analysed using the Hirshfeld surface. The compound was also characterized by vibrational spectroscopy. The vibrational bands were interpreted based on the optimized structure and force field calculations of normal coordinates based on the density functional theory (DFT) with the base set 6-31G(d,p). Isotopic frequency shift and potential energy distribution (PED) were used to assign the bands. The electronic absorption spectra of 1 in the gas phase, as well as in polar and non-polar solvents, were calculated. [ABSTRACT FROM AUTHOR]

This research work's central focus is synthesizing a novel hybrid compound, formulated as [C6H9N2]2Sb2Cl8. This compound was prepared using the slow evaporation method and confirmed through single-crystal X-ray diffraction at 293 K. It crystallizes in the triclinic system with the centrosymmetric space group P 1 ¯ symmetry, and its unit cell (Z = 2). The intermolecular interactions have been studied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing that the Cl–H contacts contribute the most to the surface area (63.6%). Computational studies that include geometry optimization and harmonic vibrational frequencies were performed using B3LYP method with GENECP set. Acceptable consistency was observed between calculated and experimental results. The assignment of wavenumbers was based on potential energy distribution (PED) using Vibrational Energy Distribution Analysis (VEDA) software. The optical band gap determined by UV–Visible spectroscopy is 3.48 eV for a direct allowed transition. Impedance spectroscopy was performed over a temperature range of 313 K to 413 K and a frequency range of 0.1 Hz to 1 MHz. The Nyquist plots indicated the presence of grain contributions. The conductivity study revealed that the synthesized material exhibits semiconductor behavior. A thermally activated conduction process was identified through the study of alternating conductivity, with a calculated activation energy of 1.104 eV. Additionally, the title compound exhibits a negative temperature coefficient of resistivity (TCR) with value of − 13%, suggesting the suitability of the sample for IR radiation detection applications. [ABSTRACT FROM AUTHOR]

A new Cu(II) complex with the monodentate ligand 2,6-dimethylpyrimidin-4-(1 H)-one, [CuCl(C6H8N2O)2H2O]Cl.3H2O, was synthesized and characterized by single crystal X-ray diffraction, elemental analysis, and IR spectroscopy along with detailed theoretical studies based on density functional theory (DFT) at the B3LYP-D3(BJ)/Def2-SVP method. In the structural arrangement of the title compound, the different chemical entities are connected to each other via O–H....O, O–H...Cl, and N–H...O hydrogen bonds to form a three-dimensional network as revealed by the Hirshfeld intramolecular and surface analysis. Infrared spectroscopy analysis confirms the presence of a peak at 2344 cm− 1 which is assigned to N = C stretching vibrations while those at 1670 and 1622 cm− 1 respectively correspond to the C = C asymmetric stretching vibrations. The in-silico investigation of the anti-fibrotic potential of the title compound was carried out molecular docking with the 4FUX and 4FV3 receptors alongside PIRF which is a standard show that the title compound performed better in terms of H-bond interaction as well as binding affinity. Furthermore, the presence of 3 conventional H-bond interactions in the 4FUX-Complex interaction compared to 1 for the 4FV3-PIRF makes it very obvious that the bioactivity of this complex for fibrosis is greater than that of PIRF within the limits of available data as contained in this study. [ABSTRACT FROM AUTHOR]

A novel 1D Mn(II) coordination polymer, namely, [Mn3(bpz)2(MeCN)2Cl6]n (1) was synthesized by a solvothermal method based on bpz and MnCl2, where bpz is di(1H-pyrazol-1-yl)methane. The X-ray diffraction data show that the crystal structure of complex 1 is a one-dimensional polymer with two different coordination modes of the Mn(II) ions. The structure was modelled with Density Functional Theory (DFT) calculations and the intermolecular interactions were analyzed using the Hirshfeld surface method. [ABSTRACT FROM AUTHOR]

2-(3‑bromo-1-(3-chloropyridin-2-yl)-1H-pyrazol-5-yl)-8-methyl-4H benzo[d][1,3]oxazin-4-one (2-BCBO) compound, was synthesized by the reaction of 3‑bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid in acetonitrile and methane sulfonyl chloride. The monoclinic crystal structure in C2/c space group of the compound was unveiled through single-crystal X-ray diffraction studies. A prediction model was employed to investigate the influence of intermolecular contacts on molecular packing in the crystalline phase. The model incorporated both Hirshfeld surface and 2D fingerprint models to gain a comprehensive understanding of the strength of these contacts. The calculation of the total interaction energy was conducted by utilizing the three-dimensional molecular energy frameworks and further, employed density functional theory to examine molecular orbital characteristics and key factors associated with chemical reactivity. The application of topological analysis techniques, such as QTAIM and NCI, provided further insight regarding the attraction and repulsive interactions shown by the molecule. The pharmacokinetic properties of the 2-BCBO molecule have also been examined using ADMET analysis, which is important in drug discovery and development. In addition, the molecular docking study to determine the inhibitory effect of the investigated ligand on the main protease of new coronavirus (COVID-19), followed by molecular dynamics simulations, and it is found that both the results are in good agreement. The 2-BCBO could be accepted as a lead molecule to treat the coronavirus.

The X-ray crystal structures of some aminopyridine derivatives as contained in CSD have been examined for structure optimization and quantum chemical analysis. The experimental data and quantum chemical analysis uncover intriguing findings. The research extensively explores optimized structural geometry, the frontier orbital energy gap, the distribution of atomic Mulliken charges, and the molecular electrostatic potential (MEP). The Hirshfeld surfaces and their 2D fingerprint plots confirm the existence of N-H... N, O-H...N, and N-H...O intermolecular interactions in the molecules. The void volume percentage, which has been calculated to determine the physical strength of each molecule, is generally consistent among all the identified molecules. The energy frameworks reveal that electrostatic energy emerges as the dominant factor in each structure. [ABSTRACT FROM AUTHOR]

A new bis amide N-(4-methylphenyl)-2-(3-nitrobenzamide) benzamide was synthesized from a ring-opening reaction of 2-(3-nitrophenyl)-4H-benzoxazin-4-one, with 4-methyl aniline in a shorten reaction time (1.0 min) and characterized using different spectroscopic techniques (FT-IR, 1H-NMR, 13C-NMR) and single-crystal X-ray diffraction (XRD). In the crystal lattice, the molecules are linked by N-H···O and C-H···O hydrogen bonds. The Hirshfeld surface analysis mapped over shape index, curvedness indices, dnorm revealed strong H...H and H...O/O...H and intermolecular connections a key contributors to crystal packing structure. Density functional theory (DFT) calculations were applied with B3LYP/6-311G(d) level to provide theoretical data along with HOMOLUMO electronic energy with the MEP map. [ABSTRACT FROM AUTHOR]

Despite extensive genetic and biochemical characterization, the molecular genetic basis underlying the biosynthesis of β-diketones remains largely unexplored. β-Diketones and their complexes find broad applications as biologically active compounds. In this study, in silico molecular docking results revealed that two β-diketone derivatives, namely 2-(2-(4-fluorophenyl)hydrazono)-5,5-dimethylcyclohexane-1,3-dione and 5,5-dimethyl-2-(2-(2-(trifluoromethyl)phenyl)hydrazono)cyclohexane-1,3-dione, exhibit anti-COX-2 activities. However, recent docking results indicated that the relative anti-COX-2 activity of these two studied β-diketones was influenced by the employed docking programs. For improved design of COX-2 inhibitors from β-diketones, we conducted molecular dynamics simulations, density functional theory (DFT) calculations, Hirshfeld surface analysis, energy framework, and ADMET studies. The goal was to understand the interaction mechanisms and evaluate the inhibitory characteristics. The results indicate that 5,5-dimethyl-2-(2-(2-(trifluoromethyl)phenyl)hydrazono)cyclohexane-1,3-dione shows greater anti-COX-2 activity compared to 2-(2-(4-fluorophenyl)hydrazono)-5,5-dimethylcyclohexane-1,3-dione. [ABSTRACT FROM AUTHOR]

A novel single crystal of (3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl)methyl benzenesulfonate has been synthetized via a one-pot sequential strategy under sonication. The single crystal has been investigated using X-ray diffraction analysis. Hydrogen bonding between C–H···O and C–H···N produces a layer structure in the crystal. According to a Hirshfeld surface analysis, interactions H···H (28.9%), H···O/O···H (26.7%) and H···C/C···H (15.8%) make the largest contributions to crystal packing. The optimized structure and the solid-state structure that was obtained through experiments are compared using density functional theory at the B3LYP/6-311 G + (d,p) level. The computed energy difference between the lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO) is 4.6548 eV. [ABSTRACT FROM AUTHOR]

Chemical preparation, crystallographic, thermal studies, and spectroscopic investigations are given for a mixed phosphate-based compound (C7H11N2)2H2P2O7.H3PO4 (I) with 4-dimethylaminopyridine cation (DMAP). Structurally, the single-crystal X-ray diffraction analysis revealed a three-dimensional herringbone arrangement assembled via intermolecular N-H···O and O-H···O H-bonding network. Latter non-covalent interactions were extensively described by Hirshfeld surface computational technique. Thermal stability was analyzed through TG-DTA and DSC experiments. Besides, solid-state NMR and IR spectroscopies confirm the X-ray study. In addition, theoretical calculations were performed using density functional theory. The relatively low calculated gap energy (0.33 eV) may be a sign of low compound stability and high polarizability behavior. [ABSTRACT FROM AUTHOR]

This study systematically investigates the molecular structure and electronic properties of 2-methoxy-4,6-diphenylnicotinonitrile, employing X-ray diffraction (XRD) and sophisticated computational methodologies. XRD findings validate the compound's orthorhombic crystallization in the P21212 space group, composed of a pyridine core flanked by two phenyl rings. Utilizing the three-dimensional Hirshfeld surface, the research decodes the molecule's spatial attributes, further supported by exhaustive statistical assessments. Key interactions, such as π–π stacking and H⋯X contacts, are spotlighted, underscoring their role in the crystal's inherent stability and characteristics. Energy framework computations and density functional theory (DFT) analyses elucidate the prevailing forces in the crystal and reveal geometric optimization facets and molecular reactivity descriptors. Emphasis is given to the exploration of frontier molecular orbitals (FMOs), aromaticity, and π–π stacking capacities. The research culminates in distinguishing electron density distributions, aromatic nuances, and potential reactivity hotspots, providing a holistic view of the compound's structural and electronic landscape. Concurrently, molecular docking investigates its interaction with the lipoprotein-associated phospholipase A2 protein. Notably, the compound showcases significant interactions with the protein's active site. Molecular dynamics simulations reveal the compound's influence on protein stability and flexibility. Although the molecule exhibits strong inhibitory potential against Lp-PLA2, its drug development prospects face challenges related to solubility and interactions with drug transport proteins. [ABSTRACT FROM AUTHOR]

In the present work, we report the experimental and computational investigations of 3-Hydroxy-4-nitrobenzaldehyde (3H4NB) were examined. Comparing observed and simulated vibrational spectra allowed for the identification of characteristic frequencies and the attribution of band names. For the density functional theory (DFT) calculations, the LSDA functional with 6-311 + G(d,p) degree of approximation was used. Furthermore, the same level of theory was used to calculate molecular orbitals such as natural bond orbitals (NBOs) and the HOMO-LUMO energy gap. The condensed Fukui function and the molecular electrostatic potential (MEP) surface were used to determine the relative electrophilicity and nucleophilicity of the current molecule. Intermolecular hydrogen bonding interactions are studied using Hirshfeld surface analysis and fingerprint plots. Molecular docking analysis was used to investigate the compound's biological activities. The hydrogen bond active binding residues and binding energy of a chosen chemical with carcinogenic activity targets were examined. [ABSTRACT FROM AUTHOR]

4,4-dimethoxy-1,1-biphenyl has been synthesized and its chemical structure has been characterized by various spectroscopic techniques like FT-IR, 1H & 13C NMR, and SC-XRD methods. The structure reveals the existence of two C-H···π and a weak π...π interaction which are primarily responsible for the stability of the crystal packing. A comparison of the X-ray structure & its optimized data using DFT has been made. The frontier molecular orbital analysis (FMO) reveals an energy gap of 4.57 eV and the molecular electrostatic potential map shows the charge distribution in the molecule. The two-dimensional fingerprint maps as emanated from the Hirshfeld analysis demonstrates the presence of H...H, C...H and O...H interactions. The molecular docking analysis has also been performed with tyrosinase (3NQ1). [ABSTRACT FROM AUTHOR]

The compound 2-(3-phenyl)-5-((m-toluloxy) methyl)-4H-1,2,4-triazole-4-yl) benzoic acid (PTMTBA) has been characterized using various analytical techniques such as NMR, FT-IR, and single crystal X-ray diffraction. The molecular structure reveals some fascinating features. The O1--H1...N4 and C--H...p intermolecular hydrogen bonding between molecules constitute a three-dimensional molecular network. The crystal structure has been optimized using both Hartree-Fock (HF) and Density functional theory (DFT) calculations. The molecular electrostatic potential (MEP) and frontier molecular orbitals (FMOs) of the molecule have been analyzed to gain insight into its physical and chemical properties. 3D Hirshfeld surfaces and allied 2D fingerprint plots have been analyzed for molecular interactions. The molecule docks very well with the target protein (PDB code: 3FFP), indicating it to be an effective inhibitor of carbonic anhydrase. [ABSTRACT FROM AUTHOR]

Single-crystal X-ray diffraction analysis was used to determine the crystal structure of 2-bromopyridinium picrate (2BPP), which was formed using a slow evaporation solution growth approach. It belongs to a triclinic system with the centrosymmetric space group Pī. Supramolecular assembly is constructed by N-H•••O and π•••π stacking interaction. By employing FT-IR analysis to identify the functional groups that are present in the molecule, the band gap energy was calculated by using the Kubelka-Munk algorithm. A study of the intermolecular interactions and crystal packing using Hirshfeld surface analysis, derived by single crystal XRD data, reveals the close contacts associated with strong interactions. Theoretical calculations were done by the density functional theory (DFT) method. [ABSTRACT FROM AUTHOR]

Context: The design and synthesis of safe and highly active sulfonylurea herbicides is still a challenge. Therefore, following some principles of structure-activity relationship (SAR) of sulfonylurea herbicides, this work focuses on evaluating two sulfonylurea derivatives bearing electron-withdrawing substituents, namely, –(CO)OCH3 and –NO2 on the aryl group, on herbicidal activity. To understand the effects caused by the substituent groups, the molecular and electronic structures of the sulfonylureas were evaluated by density functional theory. Likewise, the crystalline supramolecular arrangements of both compounds were analyzed by Hirshfeld surface, QTAIM, and NBO, with the aim of verifying changes in intermolecular interactions caused by substituent groups. Finally, through a toxicophoric analysis, we were able to predict the interacting groups in their biological target, acetolactate synthase, and verify the interactions with the binding site. Methods: All theoretical calculations were conducted using the highly parameterized empirical exchange-correlation functional M06-2X accompanied by the diffuse and polarized basis set 6-311++G(d,p). The atomic coordinates were obtained directly from the crystalline structures, and from the energies of the frontier molecular orbitals (HOMO and LUMO), chemical descriptors were obtained that indicated the influence of the functional groups in the sulfonylureas on the reactivity of the molecules. The intermolecular interactions in the crystals were analyzed using the Hirshfeld, QTAIM, and NBO surfaces. Toxicophoric modeling was performed by the PharmaGist webserver and molecular docking calculations were performed by the GOLD 2022.1.0 software package so that the ligand was fitted to the binding site in a 10 Å sphere. For this, genetic algorithm parameters were used using the ChemPLP scoring function for docking and ASP for redocking. [ABSTRACT FROM AUTHOR]

A biologically promising new molecule, 3-(benzylthio)-4-hydroxy-2H-chromen-2-one has been synthesized following visible light-induced protocol in the presence of singlet molecular oxygen. Its detailed spectral properties and X-ray crystal structure are studied. The crystal structure is solved by direct method and refined to a final R value of 0.0701. The crystal structure is stabilized by an elaborate system of hydrogen bonds along with π–π and Van der Waal's forces to form supramolecular structures. 3D Hirshfeld surfaces and allied 2D fingerprint plots are analyzed for non-covalent interactions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (38.2%) and C···H/H···C (22.4%) interactions. Energy framework analysis allowed us to quantify different contributions to the overall energy. Theoretical (DFT) studies on the molecular structure, Mulliken charges, HOMO, LUMO, MESP surfaces have been performed at B3LYP/6-311 + G(d,p) level of theory. The molecular docking studies are performed to get insights into the inhibition nature of this molecule against CDKS protein and for searching new anticancer agents. Pharmacological analysis was carried out in-order to check the bioactive nature of synthesized compound. [ABSTRACT FROM AUTHOR]

Biphenyl is a preferred scaffold that can be found in a number of drugs due to its ability to bind with a wide variety of proteins having high specificity. In order to have better insights into the structure and properties of such useful molecules, the title compound is synthesized by standard chemical means. Direct methods were employed for X-ray structure determination. The molecular geometry has been optimized using the Hatree-Fock and Density functional theory methods. The electrostatic potential map (MEP) and molecular orbitals (FMOs) have been computed using the density functional theory. The theoretical characterization including HS and interaction contribution reveals the existence of a substantial number of H...H (64.3%) contacts. The three-dimensional energy frameworks have been used for the total interaction energy analysis. The molecular docking study with oncogene protein (PDB ID: 5P21) suggests that the molecule may lead to the development of some novel drugs for the treatment of cancer. [ABSTRACT FROM AUTHOR]

Here, a new cyano-bridged 3d–4f compound, a Dy(III)–Fe(III) molecular assembly ([Dy(DMF)4(H2O)3(μ-CN)Fe(CN)5.H2O] (1)), having a structure consisting of neutral one-dimensional (1D) chains, as well as an unbound aqua molecule, was synthesized and characterized using single crystal X-ray diffraction (XRD), infrared (IR), and elemental analyses. We then examined its structural topologies and studied its density functional theory (DFT), Hirshfeld surface analyses, and photophysical properties. The 1D chains were further linked by H-bond interactions, generating a three-dimensional (3D) motif which stabilizes the whole molecule. The weak interactions in 1 were assessed using Hirshfeld surface analyses, as well as fingerprint plots and DFT studies. Additionally, Hirshfeld surface analysis was performed to elucidate the roles of the weak interactions, such as the H⋯H, C⋯H, C–H⋯π, and van der Waals (vdW) interactions which are pivotal to stabilizing the crystal environment. Furthermore, the DFT studies were used to elucidate the bonding structure within the complex system. Complex 1 exhibits characteristic fluorescence as the Dy(III) complex is an excellent lime green luminescent material. Thus, it is considered to be a suitable material for preparing photoluminescent material. [ABSTRACT FROM AUTHOR]

In this work, electronic structure and intermolecular interaction of a literature reported, biologically active Cu(II) complex comprising of a Schiff base ligand containing o‐vanillin and 2‐aminothiazole moieties is presented. Hirshfeld surface analysis is performed to comprehend the close contacts between two neighbouring molecules. The geometry of the complex is optimized using Density Functional Theory. Further, HOMO and LUMO energies, chemical reactivity parameters and molecular electrostatic potential (MEP) are investigated. The interaction energy calculation from Hirshfeld surface analysis indicates that the complex is stabilized by dispersion energy which is major contributing factor in stabilizing the complex. The intermolecular interaction in the complex having 57 % contribution from H−H interaction. To investigate the anticancer potential of the complex, binding studies with Epidermal Growth Factor Receptor(EGFR) and Tyrosine Kinase (TRK) receptor was performed by molecular docking analysis. Complex has shown good free energy of binding against both the target molecules which is −11.71&−10.56 Kcal/mol respectively along with significant inhibition constant. The mode of interaction is predominantly hydrogen bonding, hydrophobic interactions along with a few salt bridges. These results predict excellent anticancer potential of this category of metal complexes. [ABSTRACT FROM AUTHOR]

• Structural investigation of sulfonamide derivative using crystal X-ray diffraction technique. • N H...S and C-Br...S interaction is studied. • HOMO-LUMO and MEP analysis helped to understand the physical properties of the molecule. • The nature of non-covalent bonding characteristics were revealed by the QTAIM and NCI analysis. In this research paper, the compound (E)-2-(4-bromobenzylidene)hydrazinecarbothioamide (NC2) was synthesized and characterized by spectroscopic techniques and crystal structure was elucidated using single crystal X-ray diffraction method. The Hirshfeld surface analysis revealed the relative contributions of different intermolecular interactions to crystal packing, while the 2D fingerprint plots provided a visual representation of the intermolecular interactions via the surface area corresponding to each type of interaction. The findings revealed that the crystal packing of the molecule is mostly determined by H...H, C-Br...S and N H...S interactions. We investigated the structural and electronic properties of the compound NC2 using density functional theory (DFT). The optimized geometry, total energy, HOMO-LUMO gap, and vibrational spectra were calculated at the ωB97X/6–311+ G (d,p) level of theory. The calculated results showed that the molecule has a stable geometry with a trans-conformation. The HOMO-LUMO gap of 3.813 eV indicates that the molecule has moderate stability. The nature of noncovalent interactions are investigated using the methods reduced density gradient (RDG) and topology analysis like quantum theory of atoms in molecules (QTAIM) proposed by Bader et al. The compound NC2 is found to adhere to the Lipinski's rule of five and exhibit good pharmacokinetic properties. [ABSTRACT FROM AUTHOR]

Good quality NLO single crystal of imidazolium hydrogen succinate was grown by slow evaporation solution method with deionized water as the solvent. The grown crystal was subjected to various analytical measurements. Crystalline phase and structural parameters were investigated from the X-ray diffraction pattern. Optical transparency of 63% with UV cut-off wavelength at 234 nm and band gap (Eg) of 5.2 eV were measured from UV–Vis–NIR spectra. The thermal parameters were measured from TG–DTA. SHG efficiency was measured by Kurtz and Perry powder technique. Density functional theory (DFT) calculations have been investigated by the DFT/B3LYP/6-311G (d, p) method. HOMO–LUMO energy gap value was calculated to be around 5.12 eV, and ionization potential (I), electron affinity (A) and related properties were evaluated. Intermolecular hydrogen bond networks and fingerprint plots were analysed and generated by Hirshfeld surface analysis. Natural bond orbital analysis was found to give a π-delocalization effect with molecular correlation due to charge transfer from the donor–acceptor orbital. The dipole moment, polarizability and first-order polarizability value were calculated. Furthermore, the analysis of the Mulliken atomic charge was performed to understand the charge of the atoms. [ABSTRACT FROM AUTHOR]

Based on single crystal X-ray diffraction studies for 1-(4-nitrophenyl)-3,5-di-thiophen-2-yl-1H-pyrazole (2a), monoclinic crystal system with a space group of C2/c was determined, where a final residual value of R equals to 0.058. The synthesized compounds were characterized through 1H and 13C NMR spectroscopy, and its intermolecular interactions were considered utilizing 2D and 3D Hirshfeld surface studies. The optimized molecular geometry, vibrational frequencies, and frontier molecular orbital energies of the title molecule were explored using density functional theory. Molecular modeling study revealed feasible binding modes of the title compound to protein targets, which showed small binding free energies. The X-ray structure and Hirshfeld surface analysis of the titled compound (2a) employed to identify intermolecular interactions within the structure are reported below. [ABSTRACT FROM AUTHOR]

The crystal structures of 4,5-Dichlorobenzimidazolene-2-thione (I) and 4-Fluoro benzimidazolene-2-thione (II) were computed by Density Functional Theory (DFT) and their optimized molecular geometry, atomic Mulliken charges, molecular electrostatic potential, HOMO-LUMO and other related molecular properties were analyzed using B3LYP/6-311 + G(d,p) level basic set. The optimized geometry of both structures varies slightly from the reported X-ray crystallographic structures. The HOMO-LUMO analyses of both crystal structures include the evaluation of molecular parameters, viz. chemical hardness, softness, electrophilicity index, chemical potential and electronegativity. The Hirshfeld surfaces analyses of both structures were carried out to explore and quantify the contributions of the distinct intermolecular interactions within the crystals. The analysis reveals that the maximum contribution to the Hirshfeld surface comes from the N-H...S interactions. The void volume occupancy in both structures is 6.06% and 7.11%, respectively. However, distinct intermolecular interaction energies were used to form energy frameworks in order to investigate the stability and kind of dominating energy in both structures. The inhibitory nature of both structures on estrogen receptors (ERs) was investigated by molecular docking procedures with breast cancer protein (PDB ID: 1GWR). The docking results suggest that the higher binding nature of both structures with target receptors may lead to the development of some novel drugs for the treatment of breast cancer. [ABSTRACT FROM AUTHOR]

• Structural determination of a new cadmium thiocyanate coordination polymer [Cd(µ-2-Ampy) 2 (µ 1,3 -SCN) 2 ] n. • Synthesis method is benign and employing cost-effective and ecofriendly reagents. • Cooperative N H—H and N H—S hydrogen bonds, as well as weak C H—π and π—π stacking interactions assembles the polymer into a 3D supramolecular framework. • Molecular docking was performed in relation to the activity towards breast, lung, and liver cancers. • PLIP analysis indicates mostly hydrophobic interactions and hydrogen bond interactions between proteins and the complex. A one-dimensional [Cd(SCN) 2 ] n coordination polymer doubly bridged by 2-aminopyridine has been synthesized via slow evaporation method at low temperature and it was characterized by single-crystal X-ray diffraction, Fourier Transform Infrared (FT-IR) spectroscopy, electronic spectroscopy, thermogravimetric analysis (TGA), and elemental analysis. The polymeric complex crystallizes in the triclinic crystal system with space group P-1. An analysis of the crystal structure as well as Hirshfeld surfaces (HS) associated with 2D fingerprint plots, indicates the existence of C–H· · · π and π-stacking interactions alongside N H—N and N H—S H-bonding interactions contributing to the stabilization of the layered assembly of the compound. Theoretical Density Functional Theory (DFT) Calculations (using different levels of theory) were done on the asymmetric unit of the polymer and a polymer fragment that reflects the coordination environment of Cd2+ in the polymer, to gain more information about the coordination environment of Cd2+ in the polymer. This also permitted a quantification of the interaction energies associated with hydrogen bonding and non-covalent interactions, as well as other quantum chemical parameters. Good consistency was found between the calculated results and the experimental structure. All the levels of theory used predict that the polymer fragment was less stable compared to the asymmetric unit except at the B3LYP/SSD level of theory. Analysis of the HOMO and LUMO was used to explain the charge transfer within the polymer. Thermal analysis of the polymer indicates it decomposes in two steps resulting in a residue indexed to the hexagonal phase of CdS JCPDS [06–0314]. The activity of the metal complex against breast, lung, and liver cancer was measured. The interactions occurring in the docking calculation were examined in detail with PLIP (Protein-Ligand Interaction Profiler) analysis. Lastly, Swiss- ADME (absorption, distribution, metabolism and excretion) analysis was performed to examine the pharmacological properties of the metal complex. [Display omitted] [ABSTRACT FROM AUTHOR]

• Successful synthesis and crystal structure determination of Oxidovanadium meso 5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl) porphyrin (Complex 1), revealing a distorted octahedral geometry with notable contributions from vanadyl oxygen and methanol solvent molecules. • Comprehensive analysis of intermolecular interactions through Hirshfeld surface analysis and 2D fingerprint plots, highlighting hydrogen bonding patterns and three-dimensional supramolecular networks within the crystal lattice. • Theoretical investigations using Density Functional Theory (DFT) and Molecular Electrostatic Potential (MEP) analysis, showcasing a close correlation between experimental observations and computational predictions, particularly evident in the determination of the HOMO-LUMO energy gap. • Insights into the electrochemical behavior and reactivity characteristics of Complex 1 , as revealed by cyclic voltammetric analysis and assessment of physicochemical parameters. The synthesis of Oxidovanadium 5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl) porphyrin [VO(T(OMe)3PP)], complex 1 , was successfully achieved and its structure was confirmed through single crystal analysis. This analysis revealed a deformed octahedral structure caused by the vanadium cation's interaction with six components, which includes a vanadyl oxygen atom. It is interesting that an oxygen atom from a methanol solvent molecule was discovered to fill an axial position in the arrangement. Further investigation involved the use of fingerprint plots and Hirshfeld surface analysis with dnorm mapping of complex 1. Significantly, interactions like H⋯H (62.4 %), O⋯H (11.8 %)/H⋯O (10.4 %), and C⋯H (7.4 %)/H⋯C(5.9 %) were emphasized in the Hirshfeld surface analysis. In addition, the Density Functional Theory (DFT) investigations, shows the HOMO-LUMO energy gap determined through experimentation in solvent closely correlated with the theoretically calculated energy difference of 0.96 eV for complex 1. Finally, Molecular Electrostatic Potential (MEP) analysis were performed. [ABSTRACT FROM AUTHOR]

A new salt Bis(o-xylylenediammonium) tetrachloride monohydrate, denoted by OXDACl, produces a novel organic–inorganic compound with centrosymmetric property, prepared by slow evaporation technique in an aqueous solution. This one has been assumed a pattern in the orthorhombic Pnma space group, and the following crystallographic parameters obtained are a = 9.0677(9) Å, b = 24.282 (2) Å, c = 9.4726 (8) Å, V = 2085.7 (3)Å3 and Z = 4, at 150 K. It is investigated by X-ray diffraction, fluorescence, infrared, and UV–visible spectroscopy. The crystal wrap is endorsed by the O–H···Cl, N–H···Cl hydrogen bond interactions among the organic network and the inorganic one, which stabilize the crystal packing. Besides to get a perception into the attitude of these interconnections, Hirshfeld surfaces analysis have been scrutinized. Computational calculations were performed, employing density functional theory (DFT), and were made by comparison with the experimentally determined structure to examine the molecular structure with geometrical optimization, vibrational, and topological parameters of OXDACl by B3LYP/6–311 + + G(d,p) basis. [ABSTRACT FROM AUTHOR]

A thiazole‐based heterocyclic amide, namely, N‐(thiazol‐2‐yl)furan‐2‐carboxamide, C8H6N2O2S, was synthesized and investigated for its antimicrobial activity. The structure was characterized by elemental analysis and IR, 1H NMR, and 13C NMR spectroscopy. The molecular and electronic structures were investigated experimentally by single‐crystal X‐ray diffraction (XRD) and theoretically by density functional theory (DFT) modelling. The compound crystallized in the monoclinic space group P21/n and the asymmetric unit contains two symmetrically independent molecules. Several noncovalent interactions were recorded by XRD and analysed with Hirshfeld surface analysis (HSA) calculations. Natural bond orbital, molecular electrostatic potential, second‐order nonlinear optical and thermodynamic property analyses were also carried out using the DFT/B3LYP method. The title compound was evaluated for antimicrobial activity against eight microorganisms consisting of Gram‐negative bacteria, Gram‐positive bacteria and fungi. The compound showed good antimicrobial activity against the eight tested microorganisms. This suggests that the compound merits further study for potential pharmacological and medical applications. [ABSTRACT FROM AUTHOR]

A novel organic–inorganic hybrid compound, named (1-phenylpiperazinium) trihydrogen triphosphate, with the formula (C10H15N2)2H3P3O10 has been obtained by low speed of evaporation of a mixture of an alcoholic solution of 1-phenylpiperazine and triphosphoric acid H5P3O10 at room temperature after using the ion exchange chemical procedure. To carry out a detailed crystallographic structure analysis, single-crystal X-ray diffraction has been reported. In the molecular arrangement, the different entities are held together through N–H...O, O–H...O, and C-H...O hydrogen bonds, building up a three-dimensional packing. Powder X-ray diffraction analysis is acquired to confirm the purity of the product. The nature and the proportion of intermolecular interactions were investigated by Hirshfeld surface analysis. In order to support the experimental results, a density functional theory (DFT) calculation was performed, using the Becke-3-parameter-Lee–Yang–Parr (B3LYP) function with LANL2DZ basis set, and the data indicate much agreement between the experimental and the theoretical results. Thus, the physicochemical properties were studied employing a variety of techniques (FTIR, NMR, UV–visible, and photoluminescence). To get an insight of the possible employment of the present material in biology, cell viability assays were performed. [ABSTRACT FROM AUTHOR]

N-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide has been synthesized by the Miyaura borylation and sulfonylation reactions, and its structure has been identified by FT-IR, 1H NMR, and mass spectroscopy. Crystal structure of the compounds has been studied by X-ray diffraction and conformational analysis. The molecular structure has been further calculated by density functional theory (DFT). The calculated data are consistent with the results of X-ray diffraction. DFT has been used to calculate and analyze electrostatic potential of molecules as well as molecular frontier orbitals for further analysis of physical and chemical properties of the compound. Based on the calculated Hirshfeld surface and two-dimensional fingerprint of the molecules, hydrogen bonds in the cells and input of various forces have been approached. [ABSTRACT FROM AUTHOR]

Bromination of 9-bromophenanthrene with one equivalent of bromine resulted in formation of dibromophenantrene isomers. Only 3,9-dibromophenanthrene (2) has been isolated from the mixture and characterized by NMR and X-ray diffraction techniques. Solid state crystal structure of dibromide 2 have been established by X-ray diffraction technique. The Hirshfeld and 2D fingerprint analyses were used to investigate the intermolecular interactions in the crystal structure. The molecular geometries have also been optimized by using density functional theory (DFT-B3LYP) methods with the 6-311G (d,p) basis set and geometric parameters have been compared with the experimental data. Additionally, molecular electrostatic potential (MEP), chemical activity parameters, Fukui function (FF) analysis of compound (2) have been investigated. [ABSTRACT FROM AUTHOR]

Three new Hg(II) complexes with general formula [Hg(L)X2]2 (X = Cl (Hg 1), Br (Hg 2), and I (Hg 3)) have been synthesized using the novel ferrocenyl functionalized ligand 3‐ferrocenyl methyl‐thiazolidine‐2‐thione (L). The ligand (L) and the complexes have been characterized by Fourier transform infrared (FTIR), multinuclear nuclear magnetic resonance (NMR), electronic absorption, photoluminescence spectroscopies, and single crystal X‐ray diffraction. The single crystal X‐ray diffraction studies indicated that Hg 1 and Hg 2 are centrosymmetric dimers with distorted tetrahedral geometry around the Hg(II) centers generated by the two bridging halides, a terminal halide, and an exocyclic sulfur of ligand. Hg 3 possess two monomers with trigonal planar geometries around Hg(II), which are further held by weak Hg⋯I interactions. Variation in geometrical parameters have been attributed to differences in the nature of the halide donors attached to the Hg(II). The cyclic voltammetry experiments for all the compounds suggested their quasi‐reversible redox properties. Also, the photoluminescent investigation for Hg 1 and Hg 2 indicated medium strong photoluminescence emission at ~500 nm arising due to metal‐to‐ligand charge‐transfer (MLCT) transitions of the ferrocenyl moiety. The solid‐state structure of complexes are stabilized by varied interactions, namely, C–H⋯C and bifurcated H⋯Cl⋯H interactions in Hg 1, C–H⋯C, C–H⋯S, S⋯C (Cp), and C–H⋯Br interactions in Hg 2 and C–H⋯C, C–H⋯S, and C⋯S interactions in Hg 3. The nature and percentage contribution of all these interactions have been studied by the Hirshfeld surface analyses. The interaction energies for the dimers of all four compounds have been assessed with the help of density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM). [ABSTRACT FROM AUTHOR]

A new β-diketiminate compound (I) was synthesized, and its structure was determined by a single-crystal X-ray diffraction study. The molecule crystallizes as a salt in the monoclinic system, and the crystal structure is stabilized by intermolecular N─H···Cl hydrogen bonds. The structural and energetic properties were examined using the HSEH1PBE density functional method with cc-pvdz basis set. The optimized structure represents well the experimental structure. In addition, the noncovalent interactions have been also analyzed using Hirshfeld surface analysis. Hirshfeld surface analysis shows that H···H and H···Cl/Cl···H interactions contribute to about 94% of the total intermolecular interactions. Frontier molecular orbitals (HOMO-LUMO), their energy gap and associated parameters were determined. [ABSTRACT FROM AUTHOR]

In this study, two Schiff bases, (E)-2-[(4-bromo-2-methylphenylimino)methyl]-4-methylphenol (I) and (E)-2-[(4-bromo-2-methylphenylimino)methyl]-6-methylphenol (II) are synthesized and characterized by XRD and UV–Vis spectroscopy. The presence of various intermolecular interactions and 2 D-fingerprint regions are well supported by the Hirshfeld surface analysis. Also experimental optical energy band and gap studies are discussed. All theoretical computations (NBO, FMOs, MEP, NP, MP, FF) were calculated by Density Functional Theory (DFT) at B3LYP level by using 6-311 G(d,p) basis set. The interactions between the title molecules and DNA bases were investigated by using the ECT (electrophilicity-based charge transfer) method. [ABSTRACT FROM AUTHOR]

• THXA has been synthesized and characterized by spectroscopic and single-crystal XRD studies. • The π···π, C H···S and C H···π non-covalent interactions participate decisive roles in stabilization of structure. • The non-covalent interactions in THXA are systematically investigated by Hirshfeld surface analysis. • Density functional theory (DFT) studies have been performed to analyse dimerization energy in THXA. • Non-covalent interaction (NCI) plot index have been used to examine quantification of non-covalent interactions. • Quantum theory of atoms in molecules (QTAIM) analysis describes relative topological properties and bond critical points. A new bis-chalcone THXA , (2E,2′E)-1,1′-(((1,4-phenylenebis(methylene))bis(oxy))bis(2,1-phenylene))bis(3-(thiophen-2-yl)prop‑2-en-1-one) is synthesized and characterized by spectroscopic and single crystal X-ray diffraction techniques from chalcone (E)-1-(2-hydroxyphenyl)-3-(thiophen-2-yl)prop‑2-en-1-one) and xylene dibromide. The intermolecular non-covalent interactions such as π···π, C H···S and C H···π participate decisive roles in the development of supramolecular structures. An inclusive Hirshfeld surface analysis discloses the presence of intermolecular non-covalent interactions. The 2D fingerprint plots reveal individual atom's percentage contributions in construction of the non-covalent interactions. Hirshfeld energy framework study affirms dominance of the dispersive π-π interaction in THXA. Further, energetic estimation for non-covalent interactions of dimeric unit has been calculated through density functional theory (DFT). The molecular electrostatic potential (MEP) surfaces help to describe the charge distribution in THXA. Additionally, the non-covalent interactions in THXA are also examined by computational tools like non-covalent interaction (NCI) plot index and quantum theory of atoms in molecules (QTAIM) analysis. [ABSTRACT FROM AUTHOR]

Hydrogen bonding plays an important role in the design of solid-state structures and gels with desirable properties. 1-(4-Hydroxybenzyl)-2-(4-hydroxyphenyl)-5,6-dimethyl-1H-benzimidazole was isolated as the acetone disolvate, C22H20N2O2·2C3H6O. O—H...N hydrogen bonding between benzimidazole molecules results in chains parallel to [010]. One of the acetone solvate molecules participates in O—H...O hydrogen bonding with the benzimidazole derivative. C—H...π interactions are observed in the extended structure. Hirshfeld surface analysis was used to explore the intermolecular interactions and density functional theory was used to estimate the strength of the hydrogen bonds.

The DL-Valinium dihydrogen phosphate [DVDHP] compound was characterized by Single crystal X-ray diffraction study to confirm the crystalline nature. The analysis carried out the strength and role of the hydrogen bonds and other intermolecular contacts in the crystal packing. The crystal structures, atomic charges and the related properties were also investigated by the density functional theory (DFT) and MP2 methods. The HOMO-LUMO energies show high band gap energy indicative of stability. Interestingly, another objective of this work is to investigate the effect of solvent on the NLO properties of the title molecule [ABSTRACT FROM AUTHOR]

Creatinine, an aliphatic hetero monocyclic compound, plays an important role in the protein metabolism and change in its physiological normal concentration leads to diabetic nephropathy, renal failure and muscle disorder. In this work, a novel molecular salt form (ionic cocrystal) of creatinine (CR) with gallic acid (GA) has been obtained and preliminarily characterized by PXRD, FTIR and the crystal structure was confirmed by X-ray diffraction method. The presence of a single C–O stretching band in the place of two stretching bands [C=O and C–O] in the infrared spectrum confirms the formation of molecular salt. The asymmetric unit of GA–CR ionic cocrystal [(C7H5O5)− (C4H8N3O)+ 3(H2O)] comprises of a molecule of gallic acid, a molecule of creatinine and three water molecules. The structural analysis reveals the strong hydrogen bond DDAA environment of water molecules which confirms the presence of different supramolecular architectures. Thermal gravimetric analysis was carried out to investigate the presence of water/solvent molecules in the molecular salt. Further, the intermolecular interactions in stabilizing the molecular salt were analyzed using Hirshfeld surfaces. Furthermore, the coordinates of molecular salt were optimized by DFT calculations using APFD hybrid functional with 6-311 + G(d,p) level basis set. Frontier molecular orbitals, energy gap and related molecular properties were also analyzed. GA–CR pharmaceutical molecular salt form is found to be more reactive than CR and therefore offers an innovative approach for the futuristic drug design. Strong hydrogen-bond DDAA environment (D: donor, A: acceptor) exhibited by the water molecules in the GA–CR molecular salt play a major role in stabilizing the crystal structure. [ABSTRACT FROM AUTHOR]

The geometries, electrostatic potential, Mulliken charge analysis, Natural Bond Orbital analysis and polarizabilities of propyl-para-hydroxybenzoate were calculated using B3LYP functional with 6-311++G(d,p) basis set. The calculated geometries are well matched with the experimental values. The Mullliken atomic charge analysis shows that the eventual charges are contained in the molecule. The NBO analysis explains the intramolecular charge transfer in the PHB molecule. The bonding features of the molecule were analyzed with the aid of Hirshfeld surface analysis. The frontier molecular orbital analysis showed the charge transfer obtained within the molecule. The calculated hyperpolarizability of the PHB molecule was 6.977E −30 esu and it was 8.9 times that of standard urea molecule. [ABSTRACT FROM AUTHOR]

The title compound, C18 H16N2O2, consists of perimidine and methoxyphenol units, where the tricyclic perimidine unit contains a naphthalene ring system and a non-planar C4 N2 ring adopting an envelope conformation with the NCN group hinged by 47.44 (7)° with respect to the best plane of the other five atoms. In the crystal, O--HPhnl…NPrmdn and N--HPrmdn…OPhnl (Phnl = phenol and Prmdn = perimidine) hydrogen bonds link the molecules into infinite chains along the baxis direction. Weak C--H…τ interactions may further stabilize the crystal structure. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H…H (49.0%), H…C/C…H (35.8%) and H…O/O…H (12.0%) interactions. Hydrogen bonding and van derWaals interactions are the dominant interactions in the crystal packing. Computational chemistry indicates that in the crystal, the O--HPhnl…NPrmdn and N--HPrmdn…OPhnl hydrogen-bond energies are 58.4 and 38.0 kJ mol-1, respectively. Density functional theory (DFT) optimized structures at the B3LYP/ 6-311 G(d,p) level are compared with the experimentally determined molecular structure in the solid state. The HOMO-LUMO behaviour was elucidated to determine the energy gap. [ABSTRACT FROM AUTHOR]

The title compound, C21H23F2NO, consists of two fluorophenyl groups and one butyl group equatorially oriented on a piperidine ring, which adopts a chair conformation. The dihedral angle between the mean planes of the phenyl rings is 72.1 (1)°. In the crystal, N--H…O and weak C--H…F interactions, which form R2 2 [14] motifs, link the molecules into infinite C(6) chains propagating along [001]. Aweak C--H…τ interaction is also observed. A Hirshfeld surface analysis of the crystal structure indicates that the most significant contributions to the crystal packing are from H…H (53.3%), H…C/C…H (19.1%), H…F/ F…H (15.7%) and H…O/O…H (7.7%) contacts. Density functional theory geometry-optimized calculations were compared to the experimentally determined structure in the solid state and used to determine the HOMO-LUMO energy gap and compare it to the UV-vis experimental spectrum. [ABSTRACT FROM AUTHOR]

Recently, fluorenylmethoxycarbonyl (Fmoc) amino acids (e.g. Fmoc–tyrosine or Fmoc–phenylalanine) have attracted growing interest in biomedical research and industry, with special emphasis directed towards the design and development of novel effective hydrogelators, biomaterials or therapeutics. With this in mind, a systematic knowledge of the structural and supramolecular features in recognition of those properties is essential. This work is the first comprehensive summary of noncovalent interactions combined with a library of supramolecular synthon patterns in all crystal structures of amino acids with the Fmoc moiety reported so far. Moreover, a new Fmoc‐protected amino acid, namely, 2‐{[(9H‐fluoren‐9‐ylmethoxy)carbonyl](methyl)amino}‐3‐{4‐[(2‐hydroxypropan‐2‐yl)oxy]phenyl}propanoic acid or N‐fluorenylmethoxycarbonyl‐O‐tert‐butyl‐N‐methyltyrosine, Fmoc‐N‐Me‐Tyr(t‐Bu)‐OH, C29H31NO5, was successfully synthesized and the structure of its unsolvated form was determined by single‐crystal X‐ray diffraction. The structural, conformational and energy landscape was investigated in detail by combined experimental and in silico approaches, and further compared to N‐Fmoc‐phenylalanine [Draper et al. (2015). CrystEngComm, 42, 8047–8057]. Geometries were optimized by the density functional theory (DFT) method either in vacuo or in solutio. The polarizable conductor calculation model was exploited for the evaluation of the hydration effect. Hirshfeld surface analysis revealed that H...H, C...H/H...C and O...H/H...O interactions constitute the major contributions to the total Hirshfeld surface area in all the investigated systems. The molecular electrostatic potentials mapped over the surfaces identified the electrostatic complementarities in the crystal packing. The prediction of weak hydrogen‐bonded patterns via Full Interaction Maps was computed. Supramolecular motifs formed via C—H...O, C—H...π, (fluorenyl)C—H...Cl(I), C—Br...π(fluorenyl) and C—I...π(fluorenyl) interactions are observed. Basic synthons, in combination with the Long‐Range Synthon Aufbau Modules, further supported by energy‐framework calculations, are discussed. Furthermore, the relevance of Fmoc‐based supramolecular hydrogen‐bonding patterns in biocomplexes are emphasized, for the first time. [ABSTRACT FROM AUTHOR]

The asymmetric unit of the title compound, C23H28O4, comprises two half-molecules, with the other half of each molecule being completed by the application of twofold rotation symmetry. The two completed molecules both have a V-shaped appearance but differ in their conformations. In the crystal, each independent molecule forms chains extending parallel to the b axis with its symmetry-related counterparts through C-H···π(ring) interactions. Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H···H (65.4%), H···C/C···H (21.8%) and H···O/O···H (12.3%) interactions. Optimized structures using density functional theory (DFT) at the B3LYP/6-311-G(d,p) level are compared with the experimentally determined molecular structures in the solid state. The HOMO-LUMO behaviour was elucidated to determine the energy gap. [ABSTRACT FROM AUTHOR]

A new conjugated carbazole chalcone compound, (E)-3-[4-(9,9a-dihydro-8aHcarbazol-9-yl)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one (CPNC), C27H18N2O3, was synthesized using a Claisen-Schmidt condensation reaction. CPNC crystallizes in the monoclinic non-centrosymmetric space group Cc and adopts an s-cis conformation with respect to the ethylenic double bonds (C=O and C=C). The crystal packing features C-H···O and C-H···π interactions whose percentage contribution was quantified by Hirshfeld surface analysis. Quantum chemistry calculations including geometrical optimization and molecular electrostatic potential (MEP) were analysed by density functional theory (DFT) with a B3LYP/6-311 G++(d,p) basis set. [ABSTRACT FROM AUTHOR]

A new bis(benzamidinium)tetrachloridomercurate(II) monohydrate, (C7H9N2)2[HgCl4]·H2O, was synthesized by slow evaporation at room temperature and characterized by powder XRD, IR, Raman, UV-vis spectroscopy and thermal analysis. Single-crystal X-ray diffraction analysis indicates that the asymmetric unit of the title compound is formed by tetrachloridomercurate [HgCl4]2− anion, a protonated organic cation (C7H9N2)2+ and one free water crystallization molecule. The cohesion of the structure is insured by N–H···Cl, O–H···Cl and N–H ···O hydrogen bonds and π-π stacking interactions. The density functional theory (DFT)-optimized structure at the B3LYP/6-311++G(2d,2p) level is compared with the experimentally determined molecular structure. Comprehensive experimental and theoretical structural studies on the compound are carried out through IR and UV-vis spectroscopies. The compound was characterized by thermal analysis to determine its thermal behavior with respect to the temperature. The in vitro antibacterial activity of the compound against different bacterial strains was evaluated. The three-dimensional Hirshfeld surface (3 D-HS) and the two-dimensional fingerprint plots (2 D-FP) reveal that the structure is dominated by H···Cl/Cl···H (51.0%) and H···H (32.3%) contacts. [ABSTRACT FROM AUTHOR]

The title compound, C24H27Cl2NOS, contains 1,4-benzo­thia­zine and 2,4-di­chloro­phenyl­methyl­idene units in which the di­hydro­thia­zine ring adopts a screw-boat conformation. In the crystal, inter­molecular C-HBnz...OThz (Bnz = benzene and Thz = thia­zine) hydrogen bonds form chains of mol­ecules extending along the a-axis direction, which are connected to their inversion-related counterparts by C-HBnz...ClDchlphy (Dchlphy = 2,4-di­chloro­phen­yl) hydrogen bonds and C-HDchlphy...π (ring) inter­actions. These double chains are further linked by C-HDchlphy...OThz hydrogen bonds, forming stepped layers approximately parallel to (012). The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (44.7%), C...H/H...C (23.7%), Cl...H/H...Cl (18.9%), O...H/H...O (5.0%) and S...H/H...S (4.8%) inter­actions. Hydrogen-bonding and van der Waals inter­actions are the dominant inter­actions in the crystal packing. Computational chemistry indicates that in the crystal, C-HDchlphy...OThz, C-HBnz...OThz and C-HBnz...ClDchlphy hydrogen-bond energies are 134.3, 71.2 and 34.4 kJ mol-1, respectively. Density functional theory (DFT) optimized structures at the B3LYP/6-311 G(d,p) level are compared with the experimentally determined mol­ecular structure in the solid state. The HOMO-LUMO behaviour was elucidated to determine the energy gap. The two carbon atoms at the end of the nonyl chain are disordered in a 0.562 (4)/0.438 (4) ratio. [ABSTRACT FROM AUTHOR]

In the title molecule, C24H21N5O·H2O, the dihydrobenzodiazole moiety is not quite planar, while the whole molecule adopts a U-shaped conformation in which there is a close approach of the two benzyl groups. In the crystal, chains of alternating molecules and lattice water extending along [201] are formed by O-- HUncoordW ⋯ ODhyr and O--HUncoordW ⋯ NTrz (UncoordW = uncoordinated water, Dhyr = dihydro and Trz = triazole) hydrogen bonds. The chains are connected into layers parallel to (010) by C--HTrz ⋯ OUncoordW hydrogen bonds with the dihydrobenzodiazole units in adjacent layers intercalating to form head-to-tail-stacking [centroid-to-centroid distance = 3.5694 (11) Å] inter- actions between them, which generates the overall three-dimensional structure. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H ⋯ H (52.1%), H ⋯ C/C ⋯ H (23.8%) and O ⋯ H/H ⋯ O (11.2%) interactions. Hydrogen-bonding and van der Waals interactions are the dominant interactions in the crystal packing. Density functional theory (DFT) optimized structures at the B3LYP/ 6-311 G(d,p) level are compared with the experimentally determined molecular structure in the solid state. The HOMO-LUMO behaviour was elucidated to determine the energy gap. [ABSTRACT FROM AUTHOR]