Theoretical evaluation of chemical reactivity in species 5-substituted indole

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 (Ε), 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 B3LYP and the 3-21G basis. (author)