Premium
Theoretical modeling of the symmetric ( C 2 v ) electrophilic attachment of chlorine to ethylene in aqueous solution
Author(s) -
Amovilli Claudio,
Floris Franca Maria,
Mennucci Benedetta
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)74:1<59::aid-qua7>3.0.co;2-6
Subject(s) - complete active space , chemistry , aqueous solution , wave function , computational chemistry , valence (chemistry) , atomic orbital , electrophile , polarizable continuum model , valence bond theory , configuration interaction , solvent effects , solvent , molecular physics , atomic physics , molecular orbital , basis set , electron , molecule , quantum mechanics , physics , density functional theory , organic chemistry , catalysis
The electrophilic attachment of chlorine to ethylene in aqueous solution 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 2 v symmetry is maintained for all the geometries considered, and the active space is generated distributing six 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. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 74: 59–67, 1999