Ab initio calculations and vibrational structure of sulfanilamide

被引：50

作者：

Topacli, C ^{[1
]}

Topacli, A ^{[1
]}

机构：

[1] Hacettepe Univ, Dept Engn Phys, Fac Engn, TR-06532 Ankara, Turkey

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2003年 / 644卷 / 1-3期

关键词：

sulfanilamide; IR spectra; HF ab initio calculations;

D O I：

10.1016/S0022-2860(02)00473-8

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A complete infrared spectrum analysis of the sulfanilamide is performed in this paper. Observed frequencies for normal modes are compared with those calculated from normal mode coordinated analysis carried out on the basis of ab initio force fields using the 3-21 G basis set theoretical optimized geometry. Assignment of all vibrational bands has been performed taking into account the results of the ab initio vibrational analysis. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：145 / 150

页数：6

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