Theoretical modeling of the symmetric (C2v) electrophilic attachment of chlorine to ethylene in aqueous solution
✍ Scribed by Claudio Amovilli; Franca Maria Floris; Benedetta Mennucci
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 370 KB
- Volume
- 74
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
The electrophilic attachment of chlorine to ethylene in aqueous solution
Ž
. is studied using the complete active space self-consistent field CASSCF method combined with the polarizable continuum model in a version which includes electrostatic, repulsion, and dispersion solute᎐solvent interactions. The C symmetry is maintained 2 v for all the geometries considered, and the active space is generated distributing six Ž . electrons in five orbitals. After the CASSCF calculation a valence bond VB analysis has been performed along an approximate reaction coordinate by projecting the wave function onto a set of four classical structures; a reliable explanatory model of the rearrangement of the electronic structure for this process is then derived.