Journal of Chemical and Pharmaceutical Research (ISSN : 0975-7384)

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Original Articles: 2011 Vol: 3 Issue: 1

Ground state properties: Gross orbital charges, orbital energy and net atomic charges of phenol and its some derivatives


We have studied the ground state properties of a series of phenols. These properties are gross orbital charges, orbital energy and net atomic charges. These properties are calculated by MOPAC software using MINDO/3 methods. The study concluded that the net atomic charges of phenol series as calculated by MINDO/3 are similar to the semi-empirical and ab-initio result, and the flow of charges takes place from less electronegativity to high electronegativity atoms during ortho and para - substitution.

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