Modeling of Solvolysis Reaction Mechanism for Cation-Olefin Cyclizations

Authors: Bollot, Guillaume; Fouillet, Céline C.J.; Mareda, Jiri

Source: CHIMIA International Journal for Chemistry, Volume 59, Number 3, March 2005 , pp. 97-100(4)

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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 INITIO; CARBOCATIONS; CATION-OLEFIN CYCLIZATIONS; MOLECULAR MODELING; SOLVENT EFFECTS

Document Type: Research article

DOI: http://dx.doi.org/10.2533/000942905777676740

Publication date: 2005-03-01

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International Journal for Chemistry and Official Membership Journal of the Swiss Chemical Society (SCS) and its Divisions

CHIMIA, a scientific journal for chemistry in the broadest sense, is published 10 times a year and covers the interests of a wide and diverse readership. Contributions from all fields of chemistry and related areas are considered for publication in the form of Review Articles and Notes. A characteristic feature of CHIMIA are the thematic issues, each devoted to an area of great current significance.
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