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磺胺的振动光谱研究与从头算计算

Vibrational spectroscopic studies and ab initio calculations of sulfanilamide.

作者信息

Varghese Hema Tresa, Panicker C Yohannan, Philip Daizy

机构信息

Department of Physics, Fatima Mata National College, Kollam, Kerala 691001, India.

出版信息

Spectrochim Acta A Mol Biomol Spectrosc. 2006 Sep;65(1):155-8. doi: 10.1016/j.saa.2005.09.040. Epub 2006 Feb 2.

DOI:10.1016/j.saa.2005.09.040
PMID:16458050
Abstract

FT-Raman and FT-IR spectra of sulfanilamide were recorded and analyzed. The vibrational frequencies of the compound have been computed using the Hartree-Fock/6-21G(*) basis and compared with the experimental values. The assignments of the observed bands were made on the basis of available literature.

摘要

记录并分析了磺胺的傅里叶变换拉曼光谱和傅里叶变换红外光谱。使用Hartree-Fock/6-21G(*)基组计算了该化合物的振动频率，并与实验值进行了比较。根据现有文献对观察到的谱带进行了归属。

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