Vibrational spectroscopic investigation (FT-IR and FT-Raman) using ab initio (HF) and DFT (B3LYP) calculations of 3-ethoxymethyl-1,4-dihydroquinolin-4-one

被引:37
作者
Al-Otaibi, Jamelah S. [1 ]
Ai-Wabli, Reem I. [2 ]
机构
[1] Princess Nourah Bint Abdulrahman Univ, Coll Sci, Dept Chem, Riyadh 11951, Saudi Arabia
[2] King Saud Univ, Coll Pharm, Dept Pharmaceut Chem, Riyadh 11451, Saudi Arabia
关键词
FT-IR; FT-Raman; Ab initio; DFT; 3-Ethoxymethyl-1,4-dihydroquinolin-4-one; DERIVATIVES; SPECTRA;
D O I
10.1016/j.saa.2014.08.013
中图分类号
O433 [光谱学];
学科分类号
0703 ; 070302 ;
摘要
The FT-IR and FT-Raman spectra of 3-ethoxymethyl-1,4-dihydroquinolin-4-one were recorded in the solid phase. The molecular geometry, harmonic vibrational frequencies, infrared intensities, Raman scattering activities, depolarization ratios and reduced masses were calculated by using the Hartree-Fock (HF) and density function theory (DFT/B3LYP) methods with the 6-311++G (d, p) basis set. The calculation results were applied to simulate infrared and Raman spectra of the title compound which showed good agreement with the observed spectra. A detailed interpretation of the infrared and Raman spectra of 3-ethoxymethyl-1,4-dihydroquinolin-4-one is reported. The theoretical spectrograms for FT-IR and FT-Raman spectra of the title compound have been constructed. (c) 2014 Elsevier B.V. All rights reserved.
引用
收藏
页码:7 / 15
页数:9
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