Spectroscopic and Quantum Chemical Studies on the Structure of 3-chloro-2-{(2Z)-2-[1-(4 methoxyphenyl)ethylidene]hydrazinyl}pyridine

Authors : Tufan TOPAL

Pages : 404-419

Doi:10.35378/gujs.838992

View : 18 | Download : 8

Publication Date : 2022-06-01

Article Type : Research Paper

Abstract :3-chloro-2-{insert ignore into journalissuearticles values(2Z);-2-[1-insert ignore into journalissuearticles values(4-methoxyphenyl);ethylidene]hydrazinyl}pyridine insert ignore into journalissuearticles values(HL); was prepared and its structure elucidated by LC/MS-MS, 1H and 13C-NMR, UV-Vis, elemental analysis, FT-Raman and FT-IR. All theoretical calculations and optimized geometry were obtained from the 6-31Ginsert ignore into journalissuearticles values(d,p); basis set calculations. Calculated and scaled data of the molecule were compared with the observed FT-Raman and FT-IR spectroscopic data. The theoretical chemical shifts of the HL were performed in chloroform by using the same level with the GIAO method. The UV-Vis analyses of the HL were carried out at three different concentrations in chloroform and ethanol solvents and between 240-440 nm; the calculations of UV-Vis spectra analyses were performed via the TD-DFT method. The charge transfer and hyperconjugative and conjugative interactions were analyzed using the NBO analysis. Furthermore, frontier molecular orbitals insert ignore into journalissuearticles values(FMOs); and molecular electrostatic potential insert ignore into journalissuearticles values(MEP); were also measured using the same method. This work provides a comprehensive electronic properties, vibration analysis and structural information of the title compund.
Keywords : DFT calculations, Gaussian 09W, FT Raman, Hydrazone, Pyridine