FT-IR, FT-Raman and UV-Vis spectra and DFT calculations of 3-cyano-4-methylcoumarin

被引：26
|
作者：
Sri, N. Udaya [1 ]
Chaitanya, K. [1 ]
Prasad, M. V. S. [1 ]
Veeraiah, V. [1 ]
Veeraiah, A. [1 ]
机构：
[1] Andhra Univ, Dept Phys, Mol Spect Labs, Visakhapatnam, Andhra Pradesh, India
来源：
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2012年 / 97卷
关键词：
3-Cyano-4-methylcoumarin; DFT; FT-IR; FT-Raman; UV-Vis spectra; AB-INITIO CALCULATIONS; FORCE-FIELDS; VIBRATIONAL ASSIGNMENTS; MOLECULAR GEOMETRIES; COUMARINS; DENSITY; DERIVATIVES; CONSTANTS; MOLVIB; DYES;
D O I：
10.1016/j.saa.2012.07.055
中图分类号：
O433 [光谱学];
学科分类号：
0703 ; 070302 ;
摘要：
The vibrational and electronic spectra of 3-cyano-4-methylcoumarin (3C4MC) are reported and discussed. In this work the structural properties, vibrational frequencies and electronic spectra of 3C4MC have been investigated extensively using density functional theory (OFF) employing B3LYP exchange correlation with the normal basis level 6-31G(d,p). NBO and HOMO, LUMO analysis has been carried out. The geometries and normal modes of vibrations obtained from B3LYP calculations are in good agreement with the experimentally observed data. (C) 2012 Elsevier B.V. All rights reserved.
引用
收藏
页码：728 / 736
页数：9
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