Quantum Chemical Studies of Some Hydrazone Derivatives
Quantum Chemical Studies of Some Hydrazone Derivatives作者机构：Laboratoire de Chimie Théorique et de Spectroscopie Moléculaire Faculté des Sciences et Techniques Université d’Abomey-Calavi Cotonou Bénin Laboratoire de Chimie Organique Physique et de Synthèse Département de Chimie Faculté des Sciences et Techniques Université d’Abomey-Calavi Cotonou Bénin LCP-A2MC EA 4632 Université de Lorraine Saint-Avold France
出 版 物：《Computational Chemistry》 (计算化学（英文）)
年 卷 期：2018年第6卷第1期
页 面：1-14页
主 题：M05-2X Antioxidant Hydrazones DFT
摘 要：By the functional B3LYP and M05-2X of DFT and in two bases set, more and more extended (6-311G and 6-311G (d, p)), theoretical study of antioxidant properties of four hydrazones was carried out. The calculations made concern the geometrical, spectroscopic and electronic parameters of the molecules. Analysis of the results relating to the geometrical parameters was carried out by calculating interatomic distances, relative errors between calculated values and those obtained experimentally by X-ray diffraction found in the literature. The 13C NMR spectra were calculated by GIAO (Gauge Including Atomic Orbitals) methods, and the results were subjected to statistical analysis by calculating Mean Absolute Deviation (MAD), Root Mean. Square (RMS) and the correlation coefficient (R2), in comparison with experimental spectra. The analysis of the results of calculations of various electronic parameters (hardness (η), softness (S), electronegativity (χ), electrophile index (ω), energy gap (HOMO-LUMO)) reveals that, overall, the methods M05-2X/6-311G (d, p) and B3LYP/6-311G (d, p) found that (R) - (?) - carvone salicylhydrazone (N2) is the most antioxidant molecule of the four molecules and also classify them according to their stability. This confirms the results obtained on the antitrypanosomal activity, the toxicity, the cytotoxicity and the selectivity of the synthesized compounds. ?
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