Study for the effect addition of radical (CN)‎ on the electronic properties for mono Hydroxy-benzene molecule

Abstract EN

In this work, five molecules are optimized at 6-31G** density functional theory method.

Benzene molecule was a reference and mono hydroxyl-benzene.

In this study they have been studied five molecules included [benzene (BZ), (OH odd) benzene, mono (3) cyano–(1) hydroxyl benzene (3CN 1OH BZ), Dia (3,4) cyano–(1)hydroxyl benzene (3, 4CN 1OH BZ), Tri (3, 4, 5) cyano–(1)hydroxyl benzene(3, 4, 5 CN 1OH BZ)].

The optimized structures, energies and vibration frequencies for these molecules have been investigated using density functional theory at B3LYP/6-31G** level.

These calculations have been performed using Gaussian 09 program.

The electronic properties of OH benzene and Cyano-OH benzene molecules group were investigated depending; include the total energy, electronic states, electron affinity, chemical hardness, softness and electrophlicity index.

Adding the [OH & CN] radicals to the original ring (benzene molecule) leads to decrease the energy gap and the hardness of the molecule.

The results show that these molecules are more effective with small energy gap compared with benzene molecule.

This may indicates that these structures represent new electronic materials.

The vibration frequencies of [OH & CN] benzene molecules group supplies new data.