Analysis of vibrational spectra and nonlinear optical properties of organic molecule L-alaninium formate

被引：15

作者：

John, C. Jesintha ^{[1
,3
]}

Xavier, T. S. ^{[1
]}

Amalanathan, M. ^{[1
]}

Joe, I. Hubert ^{[1
]}

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

机构：

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

[2] CCS Univ Campus, Dept Phys, Merrut, India

[3] St Josephs Coll Women, Dept Phys, Alappuzha 688001, Kerala, India

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2012年 / 86卷

关键词：

Density functional theory; Vibrational spectra; Electronic spectra; Second harmonic generation; First order hyperpolarizability; CRYSTAL-GROWTH;

D O I：

10.1016/j.saa.2011.09.070

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

Vibrational and electronic spectra of the crystallized nonlinear optical molecule L-alaninium formate have been recorded and analyzed. The equilibrium geometry, vibrational wavenumbers, and the first order hyperpolarizability of the crystal have been calculated with the help of density functional theory computations. The N-H center dot center dot center dot O bond distance shows the presence of intramolecular hydrogen bonding and the result is confirmed by the natural bond orbital analysis. The HOMO-LUMO energy gap and the first order hyperpolarizability was calculated and it supports the nonlinear optical activity of the L-alaninium formate crystal. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：174 / 180

页数：7

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