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Modeling of Solvolysis Reaction Mechanism for Cation-Olefin Cyclizations

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Published in Chimia. 2005, vol. 59, no. 3, p. 97-100
Abstract We report on a computational study of cation-olefin cyclization mechanism under solvolytic conditions. The combined explicit-continuum solvent model aimed at providing a complete estimate of media effects is used to investigate the nature, stability, and conformational behavior of cationic species involved in the reaction. The comparison between the explicit-continuum and leaving group models is also provided. Our study of reactionpath ways shows that protonated cyclopropane is the key intermediate on the potential energy surface of cation-olefin cyclizations.
Keywords Ab initioCarbocationsCation-olefin cyclizationsMolecular modelingSolvent effects
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BOLLOT, Guillaume, FOUILLET, Céline, MAREDA, Jiri. Modeling of Solvolysis Reaction Mechanism for Cation-Olefin Cyclizations. In: Chimia, 2005, vol. 59, n° 3, p. 97-100. https://archive-ouverte.unige.ch/unige:7904

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Deposited on : 2010-06-21

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