Quantum Chemical Studies on Molecular Structure and Reactivity Descriptors of Some p-Nitrophenyl Tetrathiafulvalenes by Density Functional Theory (DFT)

摘要

The main purpose of this study was the determination of chemical reactivity and sites selective of the title compounds (A-F). Molecular geometries have been studied using the density functional theory (DFT) with B3LYP/6-31G (d,p) basis set. In addition, the molecular electrostatic potential maps and frontier molecular orbitals were performed at B3LYP/6-31G (d,p) level of theory. DFT global chemical reactivity descriptors (chemical hardness, energy, electronic chemical potential and electrophilicity) are calculated for the title molecules and used to predict their relative stability and reactivity. The active sites for nucleophilic and electrophilic attacks have been chosen by relating them to the Fukui function. The chemometric method PCA was employed to find the subset of variables that could correctly classify the compounds according to their reactivity