Skip navigation
Skip navigation

Solvent effects on the asymmetric Diels-Alder reaction between cyclopentadiene and (-)-menthyl acrylate revisited with the three-layer hybrid local self-consistent field/molecular mechanics/self-consistent reaction field method

Loos, Pierre-Francois; Yohann, Moreau; Assfeld, Xavier

Description

The construction of the three-layer hybrid local self-consistent field/molecular mechanics/self-consistent reaction field method is detailed. This method is specifically devoted to the study of the reactivity of large chemical systems in solution. The solvent, modeled by a polarizable continuum, surrounds the whole solute molecule. Solute-solvent interactions are taken into account by means of the self-consistent reaction field approach. The solute system is treated by both quantum and...[Show more]

CollectionsANU Research Publications
Date published: 2004
Type: Journal article
URI: http://hdl.handle.net/1885/22926
Source: Theoretical Chemistry Accounts
DOI: 10.1007/s00214-004-0581-4

Download

File Description SizeFormat Image
01_Loos_Solvent_effects_on_the_2004.pdf347.2 kBAdobe PDF    Request a copy


Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  23 August 2018/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator