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5-氯-3-(2-(4-乙基哌嗪-1-基)-2-氧代乙基)苯并[d]噻唑-2(3H)-酮分子的傅里叶变换红外光谱、高频和密度泛函理论结构及振动分析

FT-IR, HF and DFT structural, vibrational analysis of 5-chloro-3-(2-(4-ethylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one molecule.

作者信息

Taşal Erol, Kumalar Mustafa

机构信息

Department of Physics, Faculty of Arts & Sciences, Eskişehir Osmangazi University, 26480 Eskişehir, Turkey.

Department of Physics, Faculty of Arts & Sciences, Eskişehir Osmangazi University, 26480 Eskişehir, Turkey.

出版信息

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Apr 24;124:687-96. doi: 10.1016/j.saa.2013.11.093. Epub 2013 Nov 23.

DOI:10.1016/j.saa.2013.11.093
PMID:24529346
Abstract

The optimized molecular geometry, vibrational frequencies, atomic charges, dipole moment, rotational constants and several thermodynamic parameters of 5-chloro-3-(2-(4-ethylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one (abbreviated as CEOT) molecule in the ground state were calculated using ab initio Hartree-Fock (HF) and Density Functional B3LYP methods (DFT) with 6-311++G(d,p), 6-311G(d,p), 6-31++G(d,p) and 6-31G(d,p) basis sets. The Fourier-transform infrared (FT-IR) spectrum of CEOT has been recorded in the region 4000-400 cm(-1). The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FT-IR spectrum. Energy gap of the molecule was found using HOMO and LUMO calculation, hence the less band gap, which seems to be more stable. The observed and calculated vibrational frequencies are found to be in good agreement.

摘要

使用从头算Hartree-Fock（HF）和密度泛函B3LYP方法（DFT）以及6-311++G(d,p)、6-311G(d,p)、6-31++G(d,p)和6-31G(d,p)基组，计算了5-氯-3-(2-(4-乙基哌嗪-1-基)-2-氧代乙基)苯并[d]噻唑-2(3H)-酮（简称为CEOT）分子基态的优化分子几何结构、振动频率、原子电荷、偶极矩、转动常数和几个热力学参数。在4000-400 cm(-1)区域记录了CEOT的傅里叶变换红外（FT-IR）光谱。计算了谐波振动频率，并将缩放值与实验FT-IR光谱进行了比较。通过HOMO和LUMO计算发现了分子的能隙，因此能隙越小，似乎越稳定。观察到的和计算出的振动频率吻合良好。

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