Evaluating the performance of DFT methods in electric property calculations: Intermediate fused 4,1-dihydropyridines as a test case

The polarizabilities of 5 organic molecules are calculated using the density functional theory (DFT) with B3LYP/1-311G leve. These calculations showthat, straight hindrance and different substituents on C4 position of dihydropyridine core can be affect on this parameter. Furthermore, in this paper, we investigatedthe cubic root of polarizability and compare of this parameter with polarizability to propose the most isomers in the transition sate of some fused 1,4- dihydropyridines

کلیدواژه ها:

Polarizability ، cubic root ، fused 1 ، 4- dihydropyridine ، B3LYP ، 1-311G