Molecular structure, vibrational spectra and nonlinear optical properties of L-Valine Hydrobromide: DFT study

被引：28

作者：

Amalanathan, M. ^{[1
]}

Joe, I. Hubert ^{[1
]}

Rastogi, V. K. ^{[2
]}

机构：

[1] Mar Ivanios Coll, Dept Phys, Ctr Mol & Biophys Res, Thiruvananthapuram 695015, Kerala, India

[2] Dept Phys, Merrut, India

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2011年 / 985卷 / 01期

关键词：

DFT; FT-IR; FT-Raman; NBO; First order hyperpolarizability; DENSITY-FUNCTIONAL THEORY; AB-INITIO CALCULATIONS; DIPOLE; ACID; HF; SPECTROSCOPY; CRYSTAL; COMPLEX; GROWTH; MOMENT;

D O I：

10.1016/j.molstruc.2010.10.012

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

FT-IR and Raman spectra of the nonlinear optical material L-Valine Hydrobromide crystal have been recorded and analyzed. The equilibrium geometry, bonding features and the harmonic vibrational wave-numbers of LVB have been calculated with the help of density functional theory (DFT) calculation. The lowering of N-H stretching wavenumber indicates the formation of N-H ... Br hydrogen bonding. The calculated First order hyperpolarizability value shows that LVB is the potential candidate for the NLO applications. The electronic effects and the hydrogen bonding were explained using natural bond orbital analysis. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：48 / 56

页数：9

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