A theoretical study on nitrourea and its tautomers

TÜRKER B. L., Gumus S., Atalar T., Atlanel S.

JOURNAL OF ENERGETIC MATERIALS, cilt.26, sa.3, ss.181-195, 2008 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 26 Sayı: 3
  • Basım Tarihi: 2008
  • Doi Numarası: 10.1080/07370650801922419
  • Dergi Adı: JOURNAL OF ENERGETIC MATERIALS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.181-195
  • Orta Doğu Teknik Üniversitesi Adresli: Evet

Özet

In the present study, nitrourea and its possible tautomers have been subjected to theoretical analysis by performing Hartree-Fock and also density functional theory (DFT) calculations. The optimized geometries, vibrational frequencies, and some thermodynamical values for the presently considered species have been obtained in their ground states.