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Density Functional Investigations Of Some Hydroxi Benzene Molecules Group | ||
| Journal of University of Babylon | ||
| Article 1, Volume 21, Issue 3, 2013, Pages 946-953 | ||
| Author | ||
| Rawa Mezher Obiad | ||
| Abstract | ||
| Three molecules included [ benzene (BZ) ,Bentahydroxibenzen , and hexahydroxibenzen] have been studied .The optimized structures , energies , dipole moment , and vibrational frequencies for these molecules have been investigated using density functional theory at B3LYP/6-31G** level . These calculations have been performed using Gaussian 03 program . Benzene molecule calculations have been performed for comparison and to know the addition effect of different number for OH radical on the molecular properties of benzene . | ||
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