A theoretical study on nitrourea and its tautomers

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

JOURNAL OF ENERGETIC MATERIALS, vol.26, no.3, pp.181-195, 2008 (SCI-Expanded) identifier identifier

  • 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.