A theoretical study on nitrourea and its tautomers
JOURNAL OF ENERGETIC MATERIALS, cilt.26, sa.3, ss.181-195, 2008 (SCI-Expanded, Scopus)
- 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.