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4-氯-2-(3,4-二氯苯基氨基甲酰基)苯基乙酸酯的傅里叶变换红外光谱、傅里叶变换拉曼光谱及密度泛函理论计算

FT-IR, FT-Raman and DFT calculations of 4-chloro-2-(3,4-dichlorophenylcarbamoyl)phenyl acetate.

作者信息

Madhavan V S, Varghese Hema Tresa, Mathew Samuel, Vinsova Jarmila, Panicker C Yohannan

机构信息

Department of Physics, MES Ponnani College, Ponnani South, Malappuram, Kerala, India.

出版信息

Spectrochim Acta A Mol Biomol Spectrosc. 2009 Apr;72(3):547-53. doi: 10.1016/j.saa.2008.10.061. Epub 2008 Nov 21.

DOI:10.1016/j.saa.2008.10.061
PMID:19119059
Abstract

FT-IR and FT-Raman spectra of 4-chloro-2-(3,4-dichlorophenylcarbamoyl)phenyl acetate were recorded and analyzed. Synthesis and elemental analysis are also reported. The vibrational wavenumbers of the compound have been computed on the basis of density functional theory using B3LYP/6-31G* basis set. The predicted infrared intensities and Raman activities are reported.

摘要

记录并分析了4-氯-2-(3,4-二氯苯基氨基甲酰基)苯基乙酸酯的傅里叶变换红外光谱(FT-IR)和傅里叶变换拉曼光谱(FT-Raman)。还报道了其合成方法和元素分析结果。基于密度泛函理论，使用B3LYP/6-31G*基组计算了该化合物的振动波数，并报道了预测的红外强度和拉曼活性。

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