Computational and Chemometrics study of molecular descriptors for butene derivates by Density functional theory (DFT)

N. Surendra Babu and Isaac Ono

Abstract

In this work we have been calculated global and local DFT reactivity descriptors for butane derivatives at B3LYP/6- 311++G (d, p) level. Global reactivity descriptors such as ionization energy (IP), electron affinity (EA) molecular hardness (η) and electrophilicity (ω), were calculated to evaluate the for butane derivates reactivity in gas phase. The chemometric methods PCA and HCA were employed to find the subset of variables that could correctly classify the compounds according to their reactivity. From the PCA and HCA results in this work, a classification model was built with the aim to be used in the search for butene derivates for the reactivity.