شماره ركورد كنفرانس :
3777
عنوان مقاله :
A TD-DFT Study Of Ihe Thermodynamic Properties of Bropirimine Anti-Cancer Drug
پديدآورندگان :
Ghasemi A.S. Dept. of Chemistry, Payame Noor University, P.O. Box 19395-3697, Tehran, Iran , Fallah F.S. fallahchemteach@gmail.com Dept. of Chemistry, Payame Noor University, P.O. Box 19395-3697, Tehran, Iran
كليدواژه :
Bropirimine , PBE1PBE , Excited state
عنوان كنفرانس :
سومين كنفرانس ملي نوآوري هاي اخير در شيمي و مهندسي شيمي
چكيده فارسي :
ABSTRACT One of the major causes of cancer deaths worldwide. Despite the progress of science and technology, mankind still has failed to cure this disease. In this work, investigated, geometric parameter anti-cancer drug Bropirimine at the PBE1PBE level of theory with 6-311++G (2d,2p) basis set in gas phase and water , ethanol solution phase in ground and excited state. hermodynamic properties, the relative energy, dipole moment, Structural parameters, gap energy, Molecular orbital of HOMO and LUMO, thermodynamic was obtained.
