Molecular structure a nd frontier orbitals HOMO-L UMO stu dies of some unsy mmetrica l ۱,۴-dihydropyridine using density functional t heory method

۱,۴-D ihydropyridines (DHPs) are very interesting compounds due to their pharmacol ogical and biological pro perties [۱] Structure-activity studies for some DHPs indica te that the n ature and p osition of the substituents on the DH P ring have very important effect o n their biol ogical activities [۲]. In v iew of the importance of the unsymmetrical nature at C۳ and C۵ positions, some new unsymmetrically s ubstituted ۱, ۴-dihydrop yridines have been synthesized, in which a carb oethoxy gr oup (ester) and acetyl g roup (keto) are located on the ۳- and ۵- positions, respectively [۳] an d investigated conformational anal ysis of them [۴].The present study we wish to report a theoretical stu dy on the impact of substituent of some unsym metrical ۱, ۴-dihydropyridine on the energy difference of the frontier orbitals HO MO-LUM O using density functional theory (DFT) B۳LYP with ۶-۳۱G basi s set metho d. In additi on, paramet ers such as comparative heats of for mation, energies of HO MO and L UMO, Ȝmax, h ardness and others wer e investigated and analyzed for thes e compounds.

کلیدواژه ها:

۱ ، ۴-Dihydropyridines ، Confo rmational an alysis ، Theoretical study ، HOMO-L UMO ، DFT ، Ȝmax.