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Revista Cubana de Química

versão On-line ISSN 2224-5421

Resumo

CAGLIERI, Silvana Claudia  e  MACANO, Héctor Rubén. Application of the theories of functional density and møller - plesset second order in the study of alcohols acetylation. Rev Cub Quim [online]. 2019, vol.31, n.2, pp.174-184. ISSN 2224-5421.

A comparative theoretical study of reactivity of methanol, n-butyl alcohol, tert-butyl alcohol, phenol.p-nitrophenol and p-methylphenol acetylation, through the analysis of the corresponding reaction intermediates was carried out. The acetylation of alcohols is one of the most frequently used transformations in organic synthesis as it provides an efficient and inexpensive means for protecting hydroxyl group in a synthetic process. The activation energies and the reaction intermediates energies, were calculated with two levels of theory DFT (B3LYP) and MP2 combined with basis set 3-21G* and 6-31G*.The calculated values were compared with literature data. The methanol presented the higher reactivity in the acetylation reaction and the DFT/6-31G* method reported the lower energy values.

Palavras-chave : acetylation; alcohol; ester; DFT; MP2.

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