Predicting the regioselectivity of nucleophilic addition to arynes using frontier molecular orbital contribution analysis |
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| Authors: | Saber Mirzaei Hormoz Khosravi |
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| Affiliation: | 1. Faculty of Chemistry, Razi University, P.O. Box: 67149-67346, Kermanshah, Iran;2. Faculty of Chemistry, K. N. Toosi University of Technology, P.O. Box: 15418-49611, Tehran, Iran |
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| Abstract: | The regioselectivity of nucleophilic addition to substituted arynes was predicted using frontier molecular orbital contribution analysis. This model indicates that the percentage of the LUMO on the reacting terminus of the aryne is responsible for the observed regioselectivity; the nucleophile attacks the carbon possessing higher contribution of the LUMO. |
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| Keywords: | Aryne Contribution analysis Frontier molecular orbital Regioselectivity |
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