Ab initio and DFT studies on nitrosoguanidine tautomers

Turker L.

JOURNAL OF HAZARDOUS MATERIALS, cilt.136, sa.3, ss.418-424, 2006 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 136 Sayı: 3
  • Basım Tarihi: 2006
  • Doi Numarası: 10.1016/j.jhazmat.2005.12.044
  • Dergi Adı: JOURNAL OF HAZARDOUS MATERIALS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.418-424
  • Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

Isolated nitrosoguanidine tautomers have been subjected to 6-31G(d,p), 6-31G(d,p)/(MP2), B3LYP/6-31IG(d,p) and B3LYP/6-311++G(d,p) type quantum chemical analyses in the gas phase. The geometrical features and energetics of some conformers of the tautomers are reported. The nitrosimine form has the highest stability than the others and the diazoic acid form is the least stable one. The nitrosoinfine form has the highest HOMO and LUMO energies. Whereas, the nitrosamine form possesses the lowest HOMO and the diazoic acid form has the lowest LUMO energies. (c) 2006 Elsevier B.V. All rights reserved.