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
تعداد صفحه
2
كليدواژه
B3LYP , 6 , 31G , DFT method , polarizabilities , 1 , 4 , dihydropyridine
سال انتشار
1395
عنوان كنفرانس
نوزدهمين سمينار شيمي فيزيك ايران
زبان مدرك
انگليسي
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.
كشور
ايران
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