A simple method for the calculation of π-bond orders in alternant hydrocarbons |
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| Authors: | Tomislav P ?ivkovi? |
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| Institution: | (1) Department of Chemistry, University of Texas at El Paso, 79968 El Paso, TX, USA;(2) Present address: Rugjer Bo kovi Institute, POB 1016, 4-41001 Zagreb, Yugoslavia |
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| Abstract: | A new method for the calculation of bond orders in alternant hydrocarbons is presented. The method requires a summation over the contributions of various superposition diagrams. Quantitatively, the method is almost as reliable as PPP, and due to its simplicity it can be used for fast and relatively accurate calculation of bond orders. In addition some simple rules are derived, which in many cases can be used to predict the signs of bond orders between nonbonded atoms.Dedicated to Professor J. Koutecký on the occasion of his 65th birthdayResearch supported by the Robert A. Welch Foundation of Houston, Texas |
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| Keywords: | Alternant hydrocarbons Bond orders Bond orbital resonance theory (BORT) |
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