DFT-based molecular modeling, NBO analysis and vibrational spectroscopic study of 3-(bromoacetyl)coumarin

被引：54
|
作者：
Sajan, D. [2 ,3 ]
Erdogdu, Y. [1 ]
Reshmy, R. [3 ]
Dereli, O. [4 ]
Thomas, K. Kurien [3 ]
Joe, I. Hubert [5 ]
机构：
[1] Ahi Evran Univ, Dept Phys, TR-40040 Kirsehir, Turkey
[2] Bishop Moore Coll, Dept Phys, Alappuzha 690110, Kerala, India
[3] Bishop Moore Coll, Dept Chem, Alappuzha 690110, Kerala, India
[4] Selcuk Univ, Dept Phys, Kelesoglu Educ Fac A, TR-42090 Meram, Konya, Turkey
[5] Mar Ivanios Coll, Dept Phys, Ctr Mol & Biophys Res, Thiruvananthapuram 695015, Kerala, India
来源：
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2011年 / 82卷 / 01期
关键词：
3-(Bromoacetyl)coumarin; FT-IR and FT-Raman spectra; DFT; NBO; AB-INITIO CALCULATIONS; RAMAN-SPECTRA; ANTIFUNGAL ACTIVITY; MONOAMINE OXIDASES; DERIVATIVES; ASSIGNMENTS; 4-HYDROXYCOUMARIN; INHIBITION; TOOL;
D O I：
10.1016/j.saa.2011.07.013
中图分类号：
O433 [光谱学];
学科分类号：
0703 ; 070302 ;
摘要：
The NIR-FT Raman and FT-IR spectra of 3-(bromoacetyl)coumarin (BAC) molecule have been recorded and analyzed. Density functional theory (DFT) calculation of two BAC conformers has been performed to find the optimized structures and computed vibrational wavenumbers of the most stable one. The obtained vibrational wavenumbers and optimized geometric parameters were seen to be in good agreement with the experimental data. Characteristic vibrational bands of the pyrone ring and methylene and carbonyl groups have been identified. The lowering of HOMO-LUMO energy gap clearly explains the charge transfer interactions taking place within the molecule. (C) 2011 Elsevier B.V. All rights reserved.
引用
收藏
页码：118 / 125
页数：8
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