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The structure and energetic of hypocrellin A has been studied theoretically by the B3LYP/6-31G(d) method. In the gas phase, the calculated results predict that the gauche conformation of ‘normal’ tautomer is dominant in eight isomers; the gauche conformation of ‘double’ tautomer (GDHA) is the next most stable isomer. The single point energy calculated results indicate that GDHA is dominant in ethanol,...
Cycloaddition reactions of the singlet CCl 2 carbene with H 2 CO, CH 3 CHO and C 6 H 5 CHO and the subsequent rearrangement processes have been investigated with density functional theory. It was found that the interaction between the σ orbital of CCl 2 and the C O π* orbital plays an important role in the cycloaddition reactions. The addition reaction...
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