Abstract
Abstract The regioselectivity of a biomimetic reduction of 1,3,6,8-tetrahydroxynaphthalene (THN) was investigated by semi-empirical (AMI) molecular orbital calculations. Transition state structures and stabilities were simulated for the hydride attack models to the carbonyl carbons at C-1 and C-3 of the stable trianionic speices of THN. The results suggested that C-3 carbon was more favorable for the reduction, which agreed with the experimental fact.
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