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Isotope effects in the reaction of benzo[h]quinoline N-oxides with methylsulfinyl carbanion examined by ab initio molecular orbital methods.


PMID 15863934

Abstract

The reactions of benzo[h]quinoline N-oxide with methylsulfinyl carbanion and deuterated methylsulfinyl carbanion, respectively, were studied theoretically. Differences in yield between these reactions were explained using ab initio molecular orbital methods by considering the zero-point energy correction and the barrier penetration effect. In these reactions, two transition states affected the total reaction rate. The hydrogen- or deuterium-transfer step played a significant role, accounting for the difference in reaction rates.

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