شماره ركورد كنفرانس :
3834
عنوان مقاله :
COMPARE THE ELECTRONIC PARAMETERS WITH EXPERIMENTAL DATA: DFT METHOD
پديدآورندگان :
moosavian Seyyedeh Mahsa moosavian.mahsa@gmail.com Department of Chemistry, Khouzestan Science and Research Branch, Islamic Azad University, Ahvaz, Iran; , Farhadi Asadollah Petroleum University of Technology, Faculty of Science, Ahwaz 61981-44471, Iran
كليدواژه :
B3LYP , 6 , 31G , DFT method , polarizabilities , 1 , 4 , dihydropyridine
عنوان كنفرانس :
نوزدهمين سمينار شيمي فيزيك ايران
چكيده فارسي :
The polarizabilities of some organic molecules are calculated using the density functional theory (DFT) with B3LYP/6-31G level. These calculations show that, straight hindrance and different substituents on different position of dihydropyridine core can be affect on this parameter. As well as, we were given the best trend for investigation of experimental and theoretical data.
