DFT simulations, FT-IR, FT-raman, and FT-NMR spectra of 4-(4-chlorophenyl)-1H-imidazole molecules

被引：11

作者：

Erdogdu, Y. ^{[1
]}

Gulluoglu, M. T. ^{[1
]}

Yurdakul, S. ^{[2
]}

Dereli, O. ^{[3
]}

机构：

[1] Ahi Evran Univ, Dept Phys, TR-40040 Kirsehir, Turkey

[2] Gazi Univ, Dept Phys, TR-06500 Ankara, Turkey

[3] Selcuk Univ, A Kelesoglu Educ Fac, Dept Phys, TR-42090 Konya, Turkey

来源：

OPTICS AND SPECTROSCOPY | 2012年 / 113卷 / 01期

关键词：

VIBRATIONAL-SPECTRA; LUMINESCENCE;

D O I：

10.1134/S0030400X12070089

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

The FT-IR, FT-Raman and FT-NMR spectra of the compound 4-(4-Chlorophenyl)-1H-imidazole (4-ClPI) was recorded and analyzed. Density functional method has been used to compute optimized geometry, vibrational wavenumbers and NMR spectra of the 4-ClPI. Only one tautomeric form was found most stable by using B3LYP functional with the 6-311++G(d,p) as basis sets. The detailed interpretation of the vibrational spectra was carried out with the aid of total energy distribution (TED) following the scaled quantum mechanical force field methodology.

引用

页码：23 / 32

页数：10

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