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The title compound was synthesized and structurally characterized. Theoretical IR, NMR (with the GIAO technique), UV, and nonlinear optical properties (NLO) in four different solvents were calculated for the compound. The calculated HOMO–LUMO energies using time-dependent (TD) DFT revealed that charge transfer occurs within the molecule, and probable transitions in the four solvents were identified. The in silico absorption, distribution, metabolism, and excretion (ADME) analysis was performed in order to determine some physicochemical, lipophilicity, water solubility, pharmacokinetics, drug-likeness, and medicinal properties of the molecule. Finally, molecular docking calculation was performed, and the results were evaluated in detail. [ABSTRACT FROM AUTHOR]

In this research, a joint theoretical and experimental investigation was performed on the structural and spectral data (FT‐IR, Laser‐Raman, NMR, and UV–vis) of N,N‐dimethyl‐2‐[(1E)‐({[(methylsulfanyl)methanethioyl]amino}imino)methyl]aniline molecule. The theoretical electronic structure analyses were fulfilled by the density functional theory at the B3LYP level with the 6‐311++G(d,p) basis set in the gas phase of the isolated compound at the ground state. The vibrational works were analyzed in terms of potential energy distribution analysis to make the assignments of fundamental vibrational frequencies and the assigned modes of the title compound were compared with the reported experimental vibrational data. Later, Hirshfeld surface analysis over crystalline structure of the title compound was made to define the possible inter‐molecular interactions. In addition, the HOMO (highest occupied molecular orbital), LUMO (lowest unoccupied molecular orbital), UV–vis, and molecular electrostatic potential analyses were done. The molecular docking investigation was done in order to analyze the presence of interactions between the title ligand compound and the receptor protein 2VN0. [ABSTRACT FROM AUTHOR]

A series of newly pyrazolo‐1,5‐benzodiazepine derivatives (5‐7) was performed and characterized by using 1H, 13C‐NMR spectroscopic measurements. The molecular and crystal structures of two compounds 2 and 7 have also been further examined by single‐crystal X‐ray crystallography showing that the alkyl groups are beard by sulfur atom and to pyrazolic nitrogen atom in position 2 and not in position 1 of the tricyclic compounds as described in the literature. In addition, through Hirshfeld surface analysis, molecular docking studies, and DFT calculations, the closest contact between the active atoms of the compound can be determined. Also, the Monte Carlo simulations outcomes show that compounds 2 and 7 can be considered as a good acidic corrosion inhibitor for the aluminum metal, while emphasizing that the compound 7 provides enhanced prevention. Finally, compounds 1 to 7 were evaluated for their antibacterial activity against Gram‐positive and Gram‐negative microbial strains such as Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, and Streptococcus. The results obtained demonstrated the antibacterial activity of compounds 1 to 7 tested using the minimal inhibitory concentration. [ABSTRACT FROM AUTHOR]

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Selective anion sensors can be used in the colourimetric detection of certain anions. In the present study, two new 1,2,4-triazole derivatives containing thiol group and azo moiety 3a (nitrile derivative) and 3b (methoxy derivative) were synthesised by condensation of 4-(4-amino-5-mercapto-4 H-1,2,4-triazol-3-yl)phenol (1) and aromatic aldehydes containing azo groups 2a and 2b under acidic conditions. The nitrile derivative 3a acted as a selective naked-eye sensor for acetate anions in a mixture of dimethyl sulphoxide and water (9:1 by volume). It interacted with the acetate anions in a 1:2 stoichiometry with strong positive cooperativity and an overall association constant (β12) exceeding 2 × 108 M−2. The detection limit of 3a towards the acetate anion was found to be 0.66 × 10−5 M. The DFT studies showed that both 3a and 3b were similar in their electronic properties, but the internal charge transfer for 3a was responsible for the positive response to acetate anions. [ABSTRACT FROM AUTHOR]

Molecular structure analysis, vibrational and electronic spectroscopic studies and thermochemical features of (11R,12 S)‐16‐aminotetracyclo[6.6.2.02,7.09,14]hexadeca‐2(7),3,5,9(14),10,12‐hexaen‐15‐ol were investigated via both theoretical and experimental techniques. Experimental investigations were made by using FT‐IR, Raman, 1H and 13C NMR and UV‐Vis. spectroscopies. To support experimental evidences, molecular electronic structure computations were obtained with the DFT/B3LYP method at the 6–311G++(3d,3p) basis set. 2D and 3D Hirshfeld surfaces studies were performed to understand non‐bonding intermolecular interactions in solid phase crystal packing of the compound. MEP surface analysis was performed to investigate nucleophilic and electrophilic reactive sites of the compound. The highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMO) analyses were theoretically used for determination of electronic transitions corresponding to UV‐Vis. electronic absorption wavelengths. Enzyme‐ligand interactions between the compound with BACE1 (Beta‐Secretase1) inhibitor were determined via molecular docking study. Structural and spectroscopic characterization of (11R,12 S)‐16‐aminotetracyclo[6.6.2.02,7.09,14]hexadeca‐2(7),3,5,9(14),10,12‐hexaen‐15‐ol were performed using experimental (FT‐IR, Laser‐Raman, 1H and 13C NMR and UV‐Vis. spectroscopic techniques) and theoretical (DFT/B3LYP/6‐311G++(3d,3p) level) methods. HOMO and LUMO analyses were investigate to determine charge transfer in electronic transitions. Hirshfeld surface analysis was studied to understand intermolecular interactions in solid phase crystal packing of the title compound. MEP surface analysis was investigated to determine nucleophilic and electrophilic attack sites of the title compound. Interactions between BACE1 inhibitor (PDB ID: 1 W51) and the title compound were determined with molecular docking study. [ABSTRACT FROM AUTHOR]

In this present study, the experimental and theoretical vibrational frequencies of an important pharmacological molecule 2-(4-benzoyl-1,5-diphenyl-1-pyrazol-3-yl)-4-naphto[2,3-][1,3]oxazin-4-one have been researched. The experimental FT-IR and laser-Raman spectra of the title compound have been taken in the region (4000-400cm) and (4000-100cm), respectively. The vibrational modes and optimized structure parameters have been computed by using DFT/B3LYP methods with 6-311G(d,p) basis set. In our calculations, Gaussian 09W software program has been used. Assignments of theoretical vibrations have been obtained by potential energy distribution analysis using VEDA 4 software program. This program is important because it performs assignments with 10% precision. We have obtained a fairly good agreement between experimental and theoretically obtained results, and these results have supported the literature. Additionally, we have examined the highest occupied molecular orbital and the lowest unoccupied molecular orbital energies, the other related molecular energy values, nuclear magnetic resonance (C and 1H-proton) chemical shifts, and UV-Vis wavelengths (electronic absorption wavelengths of the title compound) by using the mentioned calculation level. The nonlinear optical properties of the title compound have also been determined by using DFT/B3LYP/6-311G(d,p) level. [ABSTRACT FROM AUTHOR]