Estudo computacional da hidantoÃna na forma isolada e seus dÃmeros

AUTOR(ES)

Daniela Nadvorny

DATA DE PUBLICAÇÃO

2009

RESUMO

The hydantoin is commonly used in synthesis of medicaments which have a large pharmacological diversity. There are many papers in literature describing hydantoin derivates but there are few related with the isolated molecule. Thus, in this work we have performed B3LYP and MP2 calculations with the 6-31++G(d,p) basis set in order to obtain the geometric, energetic and electronic parameters of the isolated hydantoin and its dimers. We have also investigated the theoretical vibrational spectrum in sense to verify the frequency shift of the vibrational normal modes due hydrogen bond formation as well as the intensity changes of dimers with respect of isolated molecule. Moreover, we have performed a complete energetic analysis of complexes considering the corrections from the basis set superposition error (BSSE) and zero-point energy (ZPE). Based on theses results we have also suggested and applied an additive model in order to predict the complexation energies of larges hydantoin complexes.

ASSUNTO(S)

hydantoin hidantoÃna hydrogen bond quimica ligaÃÃo de hidrogÃnio quÃmica computacional dimers

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