Research Information System
Journal of Molecular Structure, vol.1336, 2025 (SCI-Expanded)
In this work, schiff base compound was synthesized successfully and characterized using several spectroscopic methods, including IR, 1H- and 13C- NMR, and XRD diffraction. DFT calculations were achieved by cc-pVDZ basis set using Gaussian 16 program, showing a good level of agreement with the parameters of the XRD experimental method. XRD analysis revealed that the compound crystallizes in monoclinic crystal system with the P21/c space group. The RMSD value was calculated by comparing theoretical and experimental parameters and was found to be 0.391 Å. DFT method contributed to performing analyses that cannot be conducted by experimental methods. The Hirsfeld surfaces of the crystal were studied in detail using 3D surfaces and 2D fingerprint drawings. The energy band gap of the title compound was calculated using frontier molecular orbitals. Additionally, various analyses were performed to investigate the electronic characteristics, the distribution of electrostatic potential across a molecule's surface, non-covalent interaction bonds, electron localization within molecules, covalent bonds, optical properties, therapeutic tendencies of the compound, prediction of the physicochemical properties. These analyses also evaluated its biological activity, the medicinal chemistry friendliness and charge transfer between DNA bases using FMO, MEP, NCI-RDG, ELF and LOL, NLO, molecular docking, ADMET and ECT analyses.