Semi-empirical and DFT Structural Studies on Some Unsymmetrically Substituted Pyridines

Calculations are carried out on the structures of some unsymmetrically substituted pyridines using semi-empirical PM3 and density functional theory (DFT) B3LYP methods with 6-31G and 6-31++G** basis sets. The equilibrium structures and comparative heats of formation of these pyridine derivatives are investigated. Vibrational frequencies of the carbonyl groups and natural bond orbital (NBO) charges are calculated at B3LYP/6-31G level of theory for these compounds. In addition, the results obtained for these compounds in this study have been compared with those reported for the corresponding unsymmetrical 1,4-dihydropyridines

کلیدواژه ها:

Alcohols ، oxidation ، triethylammonium halochromates ، synthesis ، microwave ، reagents