Quantum chemical calculations of warfarin sodium, warfarin and its metabolites


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

COMMUNICATIONS IN COMPUTATIONAL PHYSICS, vol.4, no.1, pp.161-176, 2008 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 4 Issue: 1
  • Publication Date: 2008
  • Title of Journal : COMMUNICATIONS IN COMPUTATIONAL PHYSICS
  • Page Numbers: pp.161-176

Abstract

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.