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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Ghiasi, R., Pasdar, H. Computational study of substituent effect in para substituted platinabenzene complexes. Russ. J. Phys. Chem. 87, 973–978 (2013). https://doi.org/10.1134/S0036024413060368
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DOI: https://doi.org/10.1134/S0036024413060368