Ab initio calculations and vibrational structure of sulfanilamide


Topacli C., Topacli A.

JOURNAL OF MOLECULAR STRUCTURE, vol.644, pp.145-150, 2003 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 644
  • Publication Date: 2003
  • Doi Number: 10.1016/s0022-2860(02)00473-8
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE
  • Page Numbers: pp.145-150

Abstract

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.