Sodium Borohydreto Reduction Agent
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1. Estudo teorico do mecanismo da reação de redução do acido carboxilico utilizando o borohidreto de sodio e um eletrofilo / Theoretical study of the carboxylic acid reduction reaction mechanism using sodium borohydride and on electrophile
The main objective of this work was to analyze four theoretical mechanisms to the reduction (in gas-phase) of acetic acid to ethanol. It was employed NaBH4 in presence of an electrophile (H2SO4). All the calculations were carried out at CBSQB3 method using the Gaussian 98 program. It was found that this methodology suceeds in predicting proton and electron a
Publicado em: 2008