Lee-Yang-Parr ( B3LYP) Density Functional Theory Calculations of Di-Cyano Naphthalene Molecules Group

Abstract

The electronic properties of cyanonaphthalene molecules group were investigated depending on the B3LYP density functional theory. The best geometry for the structures of the studied molecules was investigated by using 6-31G^** basis set. Total energies, electronic states, energy gaps, ionization potentials and electron affinities were calculated. As a result, the total energy for naphthalene was decrease linearly with the number of side group added to the ring. The forbidden energy gap was reduced and 1,3dicyanonaphthalene molecule has the smallest value.

Keywords: DFT, Lee-Yang-Parr, Ionization potential, Electron affinity, Electrophilic index