自然键轨道
化学
分子内力
分子间力
分子
拉曼光谱
Crystal(编程语言)
密度泛函理论
激发态
结晶学
晶体结构
化学位移
计算化学
物理化学
立体化学
原子物理学
有机化学
光学
物理
计算机科学
程序设计语言
作者
D. Shobana,S. Sudha,Dušan Dimić,D. Ramarajan
标识
DOI:10.1016/j.vibspec.2023.103541
摘要
Hydrazines represent a group of compounds with pronounced pharmacological activities, along with their possible use of optically active materials. In this contribution, E-N′-(3,4-dimethoxybenzylidene)− 4-fluorobenzohydrazide (DBF) was synthesized and chemically characterized by X-ray crystallography, IR, Raman, UV–VIS, and NMR spectroscopies. The intermolecular interactions governing the stability of the crystal were investigated by the Hirshfeld surface analysis. The structure optimization was performed starting from a crystallographic one. The highest resemblance between experimental and theoretical bond lengths and angles was obtained for the structure at M06–2X/6–311 + +G(d,p) level of theory. The Natural Bond Orbital (NBO) and Quantum Theory of Atoms in Molecules (QTAIM) analyses outlined the most important intramolecular interactions. The IR and Raman spectra vibrational peaks were assigned based on the Potential Energy Distribution (PED) analysis. Theoretical methods with high correlation factors and low mean absolute error reproduced the NMR chemical shifts. The excited state optimization of DBF with a difference of several nm modelled the peak at 330 nm in the experimental UV–VIS spectrum. The Condensed Fukui functions outlined the most active positions for electrophilic, neutrophilic, and radical attacks. The non-linear optical (NLO) Z-scan experiment determined the absorption coefficient and nonlinear refractive index, concluding that DBF can be used as NLO material. The ECOSAR prediction of toxicity showed that the material could be potentially dangerous for aquatic organisms.
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