Quantum chemical computations, vibrational spectroscopic studies, NLO and NBO/NLMO analysis of o-chlorobenzohydrazide

被引：4
|
作者：
Gobinath, E. [1 ]
Xavier, R. John [2 ]
机构：
[1] Jayaram Coll Engn & Technol, Dept Phys, Tiruchirappalli 621014, Tamil Nadu, India
[2] Periyar EVR Coll Autonomous, PG & Res Dept Phys, Tiruchirappalli 620023, Tamil Nadu, India
来源：
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2014年 / 129卷
关键词：
o-Chlorobenzohydrazide; FT-IR; FT-Raman; NMR; NBO; NLMO; DENSITY-FUNCTIONAL THEORY; MOLECULAR-STRUCTURE; AB-INITIO; FT-RAMAN; SPECTRA; DFT; AGENTS; ACID;
D O I：
10.1016/j.saa.2014.03.026
中图分类号：
O433 [光谱学];
学科分类号：
0703 ; 070302 ;
摘要：
The molecular vibrations of o-chlorobenzohydrazide (OCBH) have been investigated in polycrystalline sample, at room temperature, by recording Fourier transform infrared (FT-IR) and FT-Raman spectroscopies. The complete vibrational assignment and analysis of the fundamental modes was carried out using the experimental data and quantum chemical studies. The observed vibrational data were compared with the wavenumbers derived theoretically for the optimized geometry of the compound from the HF and DFT/B3LYP calculations employing 6-311++G(d,p) basis set. The H-1 and C-13 NMR chemical shifts have been simulated. Thermodynamic properties have been calculated at different temperatures. HOMO-LUMO energy gap has been calculated. The intramolecular contacts have been interpreted using Natural Bond Orbital (NBO) and Natural Localized Molecular Orbital (NLMO) analysis. (C) 2014 Elsevier B.V. All rights reserved.
引用
收藏
页码：14 / 21
页数：8
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