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Synthesis of the Ni(II) complex of sulfathiazole was carried out and the crystal structure was determined independently. The various vibration patterns of ligand and its Ni(II) complex are studied by IR spectroscopy. Also, the optimized geometry of the complex is derived from DFT/B3LYP calculations and the results are compared with the experimental one. Bond strengths and first hyperpolarizability of the complex are studied by NBO and NLO analysis, respectively. Also, the molecular properties such as charge transfer are clarified using MPA and FMO analysis. The visualized and correlated in a novel way through qualitative analysis using the Hirshfeld surface and 3 D energy frameworks are performed for the complex. The Ni-STZ complex is studied for the binding properties with CT-DNA employing UV-Vis and viscosity measurement techniques. The molecular docking analyses corroborate well the experimental results of DNA binding. Also, the toxicity of the complex is performed on brine shrimp bioassay. [ABSTRACT FROM AUTHOR]

The synthesis of the compound and its crystal structure having a monoclinic crystal system has been reported earlier. Optimized bond lengths and angles are showing good agreements with experimental data using DFT/B3LYP method. Energy of highest occupied molecular orbital and lowest unoccupied molecular orbital has been predicted to analyze the stabilities of compound. Crystal explorer 17.5 helps to visualize intermolecular interactions and its contributions to each interaction within molecule. The preeminence of dispersion energy component over the other components was established by interaction energy calculations and lattice energy framework analysis using same software. The molecular docking study was performed for molecule using AutoDock software. [ABSTRACT FROM AUTHOR]

Silver complex of 4-Amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide (sulfadimethoxine) have been synthesized and characterized by IR, NMR, PL and UV spectroscopy. Silver complex of sulfadimethoxine crystallizes in monoclinic space group P21/c with lattice parameters: a = 5.9684(4)Å, b = 11.1694(4)Å, c = 22.4716(4)Å, β = 93.48(1)8. The bond lengths and bond angles of crystalline data (X-ray data) are compared with theoretical data in gaseous phase (B3LYP data). Hirshfeld surfaces and consequently the fingerprint analysis have been performed to study nature of interactions and their quantitative contributions towards crystal packing. The stability of a molecule arising from hyper conjugative interactions and charge delocalization has been analyzed using natural bond (NBO) analysis. The calculated HOMO and LUMO energie shows that charge transfer occurs within a molecule. The atomic charge values from the Mulliken population analysis (MPA) and natural population analysis (NPA) have been measured using the B3LYP method. Furthermore, antimicrobial activity of Silver complex of sulfadimethoxine has been studied by dilution method. NLO properties like the dipole moment, polarizability, first static hyperpolarizability have been calculated to get a better cognizance of the properties of the proposed molecule. [ABSTRACT FROM AUTHOR]

• Evaluation of disorder crystal structure. • Characterization of the complexes using FT-IRand 1H-NMR spectroscopy. • Determining the molecular structure of the molecule by single-crystal X-ray crystallography. • Qualitative and quantitative analysis was done by Hirshfeld surface and 2D fingerprint plots. The static rotational disorder in 'humanoid' silver complex of sulfamethoxazole (smx) was synthesized and characterized by elemental, infrared, NMR spectroscopy and for analysis of structure function relation, crystalline powder further crystallized in β-picoline solvent. The SC-XRD data suggest that asymmetric unit [Ag 2 (C 10 H 10 N 3 O 3 S) 2 (C 5 H 5 N)] crystallizes in the orthorhombic space group Pbcn with lattice parameters a = 27.4252(19)Å, b = 16.1656(15)Å, c = 14.1467(13)Å and Z = 8. The structure is unusual, β-picoline rings have identical static rotational disorder, both the sides of β-picoline is appearing 53% and 47% occupancy in the structure; bond (Ag 2 -N 7) is rotated exactly 1800 to create like 'humanoid' geometry, The Ag 1 is located in planner T-shape fashion with bond angle [N 1 -Ag 1 -N 5 = 177.3(4)] and Ag 2 is located in distorted square planner fashion with geometric index τ 4 = 0.27, both argentophilic interaction Ag 1 -Ag 2 are separated with 2.94(14) Å distance. Interestingly, disorder solvate molecules are taking part in structure stability via C-H...O, C-H...π and Ag...π intra and inter molecular interactions. The qualitative and quantitative contribution of disorder was analyzed using Hirshfeld surface (HF) and 2D fingerprint plots analysis. From HF, large Van der Waals or highly active (donor or acceptor) sites are covered by disordered ring on dnorm surface. The contribution of H...H contacts in presence of HUM-1 and HUM-2 is 37.4% and 39.8% respectively. Biological response against Gram(+ve) and Gram(-ve) bacteria strain in the range of 204 – 128 μg/mL are carried for free ligand and its metal complex. Image, graphical abstract [ABSTRACT FROM AUTHOR]

• The purity and binding of the Zn with SST ligand is confirmed using FT-IR spectroscopy. • Crystal structure of Zn-SST complex is determined from SXRD technique. • Visualization of the intermolecular interactions within the crystal, the Hirshfeld surface analysis has been performed. • The molecular docking study complements the DNA interaction study, confirming intercalation mode of binding of the complex to DNA. The zinc complex of succinylsulfathiazole with coordinated 3-methyl pyridine (Zn-SST) was successfully synthesized using reflux method. Its chemical component and properties were determined by FT-IR technique. The crystal structure of the complex, [{Zn(SST)(3-methyl pyridine) 2 }(3-methyl pyridine)(H 2 O)] has been successfully explored through single crystal X-ray diffraction technique. An asymmetric unit of the complex consists of one molecule of SST ligand, two molecules of coordinated secondary ligand, 3-methyl pyridine along with one water molecule and one free molecule of 3-methyl pyridine. The metal Zn exhibits distorted tetrahedral coordination in the molecular complex being coordinated to two nitrogen atoms of two 3-methyl pyridine molecules, to carbonyl oxygen O1 of the tail end of bidentate SST ligand and the fourth coordination is due to hetero N3 of the thiazolate ring of inversely related SST ligand at - x + 1, - y + 1, - z. To have a better visualization of the intermolecular interactions within the crystal, the Hirshfeld surface (HS) analysis has been performed. Furthermore, lipophilicity index represents significant biological activity (log P = 3.75) of the molecule, correlates well with the contribution of C...H/H...C (17%) interactions. Additionally, the DNA interaction studies revealed that complex is exhibited groove binding mode interactions with ct-DNA and this interaction is nicely visualized by docking studies. [ABSTRACT FROM AUTHOR]