UNIGE document Scientific Article
previous document  unige:7904  next document
add to browser collection

Modeling of Solvolysis Reaction Mechanism for Cation-Olefin Cyclizations

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
Full text
Article - document accessible for UNIGE members only Limited access to UNIGE
(ISO format)
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. doi: 10.2533/000942905777676740 https://archive-ouverte.unige.ch/unige:7904

465 hits



Deposited on : 2010-06-21

Export document
Format :
Citation style :