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Revista de la Sociedad Química del Perú

Print version ISSN 1810-634X


RUIZ, Ronald; CALVO, Luis G.; INCHAUSTEGUI, Jean P.  and  PUMACHAGUA, Rodolfo. Theoretical evaluation of chemical reactivity in species 5-substituted indole. Rev. Soc. Quím. Perú [online]. 2013, vol.79, n.2, pp.107-115. ISSN 1810-634X.

In this paper are reported the theoretical calculations of structural and electronic properties in indoles species (type molecules indoles 5-replaced) such as minimum energy geometries, electronic energy (E), chemical potential (µ), molecular hardness (η) and nucleophilicity index (N); additionally the Fukui function is evaluated to determine the nucleophilicity character of indole-like molecules. The data were collected using methods derived from Density Functional Theory using the hybrid functional B3LYPand the 3-21G basis.

Keywords : Density functional theory; Fukui function; indoles; nucleophilicity character.

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