Ab initio calculations and vibrational structure of sulfanilamide


Topacli C., Topacli A.

JOURNAL OF MOLECULAR STRUCTURE, cilt.644, ss.145-150, 2003 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 644
  • Basım Tarihi: 2003
  • Doi Numarası: 10.1016/s0022-2860(02)00473-8
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Sayfa Sayıları: ss.145-150

Özet

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.