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
تعداد صفحه
2
كليدواژه
DFT method , B3LYP , asymmetric 1 , 4 , dihydropyridines , enthalpy , ΔGf°.
سال انتشار
1395
عنوان كنفرانس
نوزدهمين سمينار شيمي فيزيك ايران
زبان مدرك
انگليسي
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.
كشور
ايران
لينک به اين مدرک