Quantum chemical calculations of warfarin sodium, warfarin and its metabolites

Date

2008-07-01

Author

Tekin, Emine Deniz (Calisir)
ERKOÇ, Figen
YILDIZ, İLKAY
Erkoç, Şakir

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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.

Subject Keywords

Warfarin, Semi-empirical method, ab initio calculation, Density functional method

URI

https://hdl.handle.net/11511/55945

Journal

COMMUNICATIONS IN COMPUTATIONAL PHYSICS

Collections

Department of Physics, Article

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Citation Formats

E. D. (. Tekin, F. ERKOÇ, İ. YILDIZ, and Ş. Erkoç, “Quantum chemical calculations of warfarin sodium, warfarin and its metabolites,” COMMUNICATIONS IN COMPUTATIONAL PHYSICS, pp. 161–176, 2008, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/55945.