This work concerns a comparison of experimental and theoretical results of the electron charge density distribution and the electrostatic potential around the m-nitrophenol molecule (m-NPH) known for its interesting physical characteristics. The molecular experimental results have been obtained from a high-resolution X-ray diffraction study. Theoretical investigations were performed using the Density Functional Theory at B3LYP level of theory at 6-31G* in the Gaussian program. The multipolar model of Hansen and Coppens was used for the experimental electron charge density distribution around the molecule, while we used the DFT methods for the theoretical calculations. The electron charge density obtained in both methods allowed us to find out different molecular properties such us the electrostatic potential and the dipole moment, which were finally subject to a comparison leading to a good match obtained between both methods. The intramolecular charge transfer has also been confirmed by an HOMO-LUMO analysis.

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The title compound (Z)-5-(4-chlorobenzylidene)-3-(2-ethoxyphenyl)-2-thioxothiazolidin-4-one (CBBTZ) was characterized by X-ray single crystal diffraction, 1 H NMR and 13 C NMR spectra. Theoretical investigations were carried out using HF and DFT levels of theory at 6-31G(d,p) basis set. The X-ray structure is compared with that computed. The calculated geometrical parameters are in good agreement with those determined by X-ray diffraction. The dihedral angle between the two benzene rings is 16.89(5)° indicating that the structure is non planar. The molecule exhibits intraand intermolecular contacts of type C-H···O, C-H···S and C-H···Cl. The intercontacts in the crystal structure are explored using Hirshfeld surfaces analysis method.

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We reported an experimental and theoretical spectroscopic studies of (2Z,5Z)-5-(4-nitrobenzylidene)-3-N (2-methoxyphenyl)-2-N’ (2-methoxyphenylimino) thiazolidin-4-one (C 24 H 19 N 3 O 5 S) molecule, using FT-IR, NMR spectroscopy, and density functional theory (DFT) via time-dependent schema (TD-DFT) respectively. The molecular inter-contacts were explored using Hirshfeld surfaces (HS) analysis method. Vibrational frequencies, gauge-independent atomic orbital (GIAO) 1 H and 13 C NMR chemical shift values and frontier molecular orbitals (FMOs) have been calculated from the optimized structure of the molecule by DFT/B3LYP functional with 6-31G(d, p) basis set. Our theoretical results show a good agreement with the experimental data. The calculated UV-visible spectrum employing TD-DFT shows electronic transitions at 388 nm and 495 nm. To get insight on the charge interaction happening inside the molecule, HOMO and LUMO were scrutinized and their calculated energy gap was found to be 2.96 eV. The molecular docking was analyzed via interplay study ofacetyl cholinesterase, and Butyrylcholinesterase using molecular docking methodology.

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The thia­zole ring of the title compound is twisted with respect to the three benzene rings, making dihedral angles of 25.52 (12), 85.77 (12) and 81.85 (13)°.