Enthalpies formation energy, Gibbs free energies of formation reaction geometry optimization, and frequency calculation of some asymmetric fused 4,1-dihydropyridine within B3LYP using the DFT module

The ground-state geometries, vibration frequency wavelengths for a series of some asymmetric fused 1,4- dihydropyridine (DHPs) derivatives were studied withdensity functional theory (DFT). All calculations were carried out with Gaussian 91 software package. A comparison of the computed and the experimental datarevealed that the most appropriate functional and basis set is B3LYP/1-311G. Furthermore, in this work, we calculated the enthalpy formation energy and Gibbs free energies of formation reaction of these compounds

کلیدواژه ها:

ground-sate ، geometry ، vibration frequency wavelength ، asymmetric fused 1 ، 4-dihydropyridine ، B3LYP ، 1-311G ، enthalpy formation energy ، Gibbs free energies of formation reaction