شماره ركورد كنفرانس :
3834
عنوان مقاله :
THERMODYNAMIC CONTROL IN SOME OF A SYMMETRIC AND AN ASYMMETRIC 1,4-DIHYDROPYRIDINES: DFT STUDY
پديدآورندگان :
Mahsa Moosavian Seyyedeh moosavian.mahsa@gmail.com Department of Chemistry, College of Chemistry, Khouzestan Science and Research Branch, Islamic Azad
University, ahvaz, Iran; , Aarhadi Asadollah Department of Chemistry, College of Chemistry, Khouzestan Science and Research Branch, Islamic Azad
University, ahvaz, Iran
كليدواژه :
DFT method , B3LYP , asymmetric 1 , 4 , dihydropyridines , enthalpy , ΔGf°.
عنوان كنفرانس :
نوزدهمين سمينار شيمي فيزيك ايران
چكيده فارسي :
For the past 40 years density functional theory has been the dominant method for the quantum mechanical simulation of periodic systems. In recent years it has also been adopted by quantum chemists and is now very widely used for the simulation of energy surfaces in molecules. In this study, we calculate the ΔHf° and ΔGf° formation asymmetric 1,4-dihydropyridines by DFT method. All calculated are carry out with B3LYP/6-31G levels.
