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Computational study of substituent effect in para substituted platinabenzene complexes |
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| Authors: | Reza Ghiasi Hoda Pasdar |
| Institution: | 1634. Department of Chemistry, Basic Science Faculty, East Tehran Branch, Qiam Dasht, Tehran, Iran 3634. Islamic Azad University, Tehran, Iran 2634. Chemistry Faculty, North Tehran Branch, Islamic Azad University, Tehran, Iran |
| Abstract: | The electronic structure and properties of the platinabenzene and para substituted platinabenzenes have been investigated using the hybrid density functional mpw1pw91 theory. The substituent effect in structure parameters, frontier orbital energies, aromaticity indexes, and hyperpolarizability has been studied. The calculations show that, in all molecules HOMO → LUMO transition makes the major contribution in the most intense electronic transition. |
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