Quantum chemical calculations of warfarin sodium, warfarin and its metabolites

Tekin E. D. (., Erkoc F., YILDIZ İ., Erkoc S.

COMMUNICATIONS IN COMPUTATIONAL PHYSICS, cilt.4, sa.1, ss.161-176, 2008 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 4 Sayı: 1
  • Basım Tarihi: 2008
  • Dergi Adı: COMMUNICATIONS IN COMPUTATIONAL PHYSICS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.161-176
  • Anahtar Kelimeler: warfarin, semi-empirical method, ab initio calculation, density functional method, ATRIAL-FIBRILLATION, THERAPY, DENSITY, DERIVATIVES
  • Ankara Üniversitesi Adresli: Evet

Özet

The structural, vibrational and electronic properties of warfarin sodium, warfarin and its metabolites have been investigated theoretically by performing the molecular mechanics (MM+ force field), the semi-empirical self-consistent-field molecular-orbital (AM1), and density functional theory calculations. The geometry of the molecules have been optimized, the vibrational dynamics and the electronic properties of the molecules have been calculated in their ground state in gas phase.