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Theoretical Study and the Mechanism for the Berenil Reduction Reaction

Abstract

In this study, calculations of the berenil reduction reaction have been studied theoretically by using density functional theory. Results of lowest unoccupied molecular orbital and atomic partial charges it was possible to identify the atoms N10 and N11 as is the most likely region for reduction and a mechanism has been proposed

Ferreira JV, Abreu FC, Pavão AC and Nascimento VB

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