A theoretical study on nitrourea and its tautomers


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

JOURNAL OF ENERGETIC MATERIALS, cilt.26, ss.181-195, 2008 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 26 Konu: 3
  • Basım Tarihi: 2008
  • Doi Numarası: 10.1080/07370650801922419
  • Dergi Adı: JOURNAL OF ENERGETIC MATERIALS
  • Sayfa Sayıları: ss.181-195

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.