期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 981, 期 1-3, 页码 1-9出版社
ELSEVIER
DOI: 10.1016/j.molstruc.2010.07.003
关键词
Non-linear optical crystal; Vibrational analysis; DFT; NBO
资金
- Jaypee University of Engg. & Technology, Guna
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.
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