Molecular structure and vibrational spectroscopic investigation of 4-chloro-4′dimethylamino-benzylidene aniline using density functional theory

被引：28

作者：

Pathak, Sapna ^{[1
]}

Kumar, Anuj ^{[1
]}

Tandon, Poonam ^{[2
]}

机构：

[1] Jaypee Univ Engn & Technol, Dept Phys, Raghogarh 473226, Guna, India

[2] Univ Lucknow, Dept Phys, Lucknow 226007, Uttar Pradesh, India

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2010年 / 981卷 / 1-3期

关键词：

Non-linear optical crystal; Vibrational analysis; DFT; NBO; NONLINEAR-OPTICAL PROPERTIES; LIGHT-EMITTING-DIODES; CRYSTAL; GROWTH; OPTIMIZATION; ABSORPTION; GEOMETRIES; SPECTRA; ACID; HOLE;

D O I：

10.1016/j.molstruc.2010.07.003

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：

The Fourier Transform Raman and infrared spectra of the crystallized 4-chloro-4'dimethylamino-benzyldine aniline (CDMABA) have been recorded in the legion 3500-200 cm(-1) and 4000-400 cm(-1), respectively The geometry optimization, electrostatic potential surface and vibrational wavenumbers with Raman scattering activities and infrared absorption intensities have been investigated by density functional theory (DFT) method using 6-311++G(d,p) basis set and Becke's three-parameters hybrid functional (B3LYP). The calculated molecular geometry has been compared with the experimental data obtained from XRD The assignments of the vibrational spectra have been carried out with the aid of normal coordinate analysis (NCA) The natural bond orbital analysis (NBO) has been performed in order to study the intramolecular bonding, interactions among bonds and delocalization of unpaired electrons The electrostatic potential surface mapped with isodensity surface has been obtained (C) 2010 Elsevier B.V All rights reserved.

引用

页码：1 / 9

页数：9

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