Localized molecular orbitals for aromatic molecules |
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Authors: | Wolfgang von Niessen |
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Institution: | 1. Lehrstuhl für Theoretische Chemie, Technische Universit?t München, 8000, München 2, Germany
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Abstract: | Localized molecular orbitals are calculated using the method of Boys for the aromatic molecules C6H6, C6H5X and the p-, m-, and o-forms of C6H4XY, where X,Y = CN,OH,F. The calculations are performed both with and without the constraint of σ, π-separation in the localization. The localized π-orbitals are multicenter bonds. If the σ- and π-orbitals are localized together, two different structures are found, Kekulé-type structures and structures with a set of six two center and a set of three three center bonds. The C-X bond turns out to be a single bond if X = CN and a double bond, if X = OH or F. |
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