Author : Bukheet Hassan, Huda
journal of kerbala university,
Volume 1, Issue 0, Pages 236-240
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.