Ab initio calculations and vibrational structure of sulfanilamide

Topacli C., Topacli A.

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

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 644
  • Basım Tarihi: 2003
  • Doi Numarası: 10.1016/s0022-2860(02)00473-8
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.145-150
  • Hacettepe Üniversitesi Adresli: Hayır

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.