The Benzene ring is an important example of conjugated molecule, and also an important building block of many organic semiconductors (OSC). However a single benzene ring is not yet large enough to bring the band-gaps Eg into the OSC regime. The molecular geometries of the Hydroxylbenzene group have been studied using ab-initio Quantum chemical calculations at the Restricted Hatree-fock (RHF) with 6-31G (d,p) basis set. Also Density functional theory (DFT) at the B3LYP have been carried out at the same basis set for inclusion of electron correlation. The electronic properties calculated are Bond length, Bond angle, total energy, energy gap, ionization energy, electron affinity, electrophilic index, Hardness and softness. Some of the properties computed like bond lengths and bond angles by DFT are in good agreement with experimental values but those computed from RHF over estimated the results. The energy gap decreases with the substitution of OH radical in the Benzene molecule.
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