S<sub>N</sub>2 Reactions with an Ambident Nucleophile: A Benchmark Ab Initio Study of the CN<sup>–</sup> + CH<sub>3</sub>Y [Y = F, Cl, Br, and I] Systems
Zsolt Kerekes, Domonkos A. Tasi, Gábor Czakó
Abstract
= 31-92 kcal/mol).
Topics & Concepts
ChemistrySN2 reactionAb initioKinetic energyElectronic correlationEndothermic processHalogenPotential energy surfaceComputational chemistryBromineHydrideStereochemistryPhysical chemistryMoleculeHydrogenQuantum mechanicsAlkylAdsorptionOrganic chemistryPhysicsAdvanced Chemical Physics StudiesAmmonia Synthesis and Nitrogen ReductionMolecular Spectroscopy and Structure