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Home  >  Volume 32 (Nov. 2015)

Electronic Structure and Properties of Benzene and Hydroxylbenzene Molecule Group in Gas Phase: A Density Functional Theory (DFT) Study by A. Muhammad, L.S. Taura and C.E. Ndikilar (pages 21-28)
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Abstract

In this paper, theoretical study of Optimized geometry and Electronic properties for Hydroxybenzene  molecule group by using Density Functional Theory (DFT) at Becke3Lee Yang Parr (B3LYP) level of theory with basis set 6-31G(d,p) in a gas space have been studied. Benzene Molecule is the original Molecule before replacing Hydrogen by Hydroxyl (OH) radical, This replacement of hydrogen by Hydroxyl (OH) radical on Benzene molecule at different positions led/resulted in the study of Eleven molecules. The parameters studied for these molecules are Frontier orbital energies, ionization energy, electron affinity, Chemical potential, Absolute Hardness, Absolute softness, electrophilic index, Dipole moment, Quadrupole moment and Electric dipole polarazibility. The results have shown that the average polarizability increases with the increase of the number of hydroxyl (OH) radical and The predicted dipole moment for Benzene is zero, Thus, the molecule is non polar and the charge distribution is fairly symmetrical in gas phase. The predicted dipole moment for the Hydroquinol, Phloroglucinol, 1,2,4,5-TTHB and 1,2,3,4,5,6-HHB is very close to zero which  also reveals that the molecules are non polar in gas phase. These Calculations/ Investigations have been performed using Gaussian 03 package.

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