A theoretical study on nitrourea and its tautomers
JOURNAL OF ENERGETIC MATERIALS, vol.26, no.3, pp.181-195, 2008 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 26 Issue: 3
- Publication Date: 2008
- Doi Number: 10.1080/07370650801922419
- Journal Name: JOURNAL OF ENERGETIC MATERIALS
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Page Numbers: pp.181-195
- Middle East Technical University Affiliated: Yes
Abstract
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.