AN AB-INITIO MC-SCF STUDY OF THE SOLVENT EFFECTS IN POLAR AND NONPOLAR [2-CYCLOADDITIONS(2])

Authors
BERNARDI F PAPPALARDO RR ROBB MA VENTURINI A
Citation
F. Bernardi et al., AN AB-INITIO MC-SCF STUDY OF THE SOLVENT EFFECTS IN POLAR AND NONPOLAR [2-CYCLOADDITIONS(2]), Journal of molecular structure. Theochem, 357(1-2), 1995, pp. 33-36
Citations number
19
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
357
Issue
1-2
Year of publication
1995
Pages
33 - 36
Database
ISI
SICI code
0166-1280(1995)357:1-2<33:AAMSOT>2.0.ZU;2-B
Abstract
Solvent effects in non-polar and polar [2 + 2] cycloadditions are exam ined with MC-SCF methods, using the dimerization of ethylene as a prot otype of non-polar cycloaddition and the reaction between dicyanoethyl ene and hydroxyethylene as a prototype of polar cycloaddition, The eff ect of the solvent has been included via the continuum model of Rivail . Solvent effects stabilize the gauche transition state relative to th e anti transition state in the two-step mechanism. The concerted trans ition state remains very high in energy, even when solvent effects are considered.