A DFT study on the thermal aryl migration in aryliodonium ylides. Support for a concerted mechanism |
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| Authors: | Bakalbassis Evangelos G Spyroudis Spyros Tsiotra Elizabeth |
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| Affiliation: | Laboratory of Applied Quantum Chemistry, and Laboratory of Organic Chemistry, Department of Chemistry, Aristotle University of Thessaloniki, Thessaloniki 541 24, Greece. bakalbas@chem.auth.gr |
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| Abstract: | A DFT study on the intramolecular thermal phenyl migration in iodonium ylides supports a concerted mechanism. In contrast to the two, different than each other, suggested mechanisms, involving only intermediates, this study indicates a single-step, transition-state one--involving a five-membered cyclic ring--with no intermediates. The frontier-orbital-controlled migration also confirms the different thermal behavior of two different ylides. |
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