Quantum Chemical Studies of Some Hydrazone Derivatives

• 作者: Bardieu Atchade Gaston A. Kpotin Jean-Baptiste Mensah Mahougbe T. A. Kpota Houngue Maurice N’bouke Michael Badawi Rodrigue Chabi Doco Salomé D. S. Kpoviessi Urbain A. Kuevi Yacole G. S. Atohoun
• 来源期刊: 计算化学(英文)
• 学科: 化学
• 关键词: M05-2X ANTIOXIDANT HYDRAZONES DFT
• 年，卷（期）: 2018,（1）
• 页码范围: 1-14
• 页数: 14页
• 分类号: O6

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. ?