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Correlation between the B3LYP/6-31G heats of formation for pyridines and their corresponding 1,4dihydropyridines. 29
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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 carb...
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Context 1
... of the data reported in Tables 3 and 4 indicates that, similar to PM3 method, the B3LYP/6-31G heats of formation obtained for all pyridines are less negative than those obtained for the corresponding1,4-dihydropyridines, except for 1a. Correlation between the B3LYP/6-31G heats of formation for pyridines and 1,4-dihydropyridines is shown in Figure 2. This Figure Tables 3 and 4 shows that conjugation of the p-orbital of N atom with the carbonyl group in the 1,4-dihydropyridines is more effective than that in the pyridines. ...
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