Solvent-induced dual nucleophiles and the α-effect in the S<sub>N</sub>2 <i>versus</i> E2 competition
Xiangyu Wu, F. Matthias Bickelhaupt, Jing Xie
Abstract
We have quantum chemically investigated how microsolvation affects the various E2 and S N 2 pathways, their mutual competition, and the α-effect of the model reaction system HOO − (H 2 O) n + CH 3 CH 2 Cl, at the CCSD(T) level.
Topics & Concepts
NucleophileCompetition (biology)Dual (grammatical number)ChemistrySolventStereochemistryPhilosophyOrganic chemistryBiologyCatalysisEcologyLinguisticsChemical Reaction MechanismsAdvanced Chemical Physics StudiesMolecular Spectroscopy and Structure