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

AUTOR(ES)
DATA DE PUBLICAÇÃO

2008

RESUMO

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 anities at a lower computational cost. The comparison among six theories (CBS-4M, CBS-QB3, G2(MP2), G3(MP2), G2 and G3) using statistical analysis, evaluating average value, standard deviation and root-mean-square, showed a better performance of CBS-QB3 to obtain the properties. A general methodology was proposed based on the theoretical results of structural (angle and bond length) and thermodynamics (enthalpy and free energy variation) properties. Structures of minimum and transistion states on the free energy surface were analyzed, and the inclusion of solvent effects with a continuum model (PCM).

ASSUNTO(S)

metodo cbs-qb3 cbs-qb3 method redução de acidos carboxilicos agente redutor borohidreto de sodio mecanismo da reação reaction mechanism carboxylic acids reduction sodium borohydreto reduction agent

ACESSO AO ARTIGO

Documentos Relacionados