Dynamics of nucleophilic substitution on ambident nucleophiles CN<sup>−</sup> and iodomethane: insights into the competition mechanism with neutral isomeric products
Xu Liu, Shiqi Tian, Boxue Pang, Hui Li, Yang‐Chang Wu
Abstract
Our trajectory simulations reveal a preference for CH 3 CN over CH 3 NC at 300 K, with a ratio of 0.93 : 0.07, for the ambident nucleophile CN − and CH 3 I reaction, which makes it difficult to measure experimentally.
Topics & Concepts
NucleophileSN2 reactionChemistryComputational chemistryNucleophilic substitutionTransition stateMolecular dynamicsReaction mechanismPhotochemistrySubstitution reactionMedicinal chemistryOrganic chemistryCatalysisAdvanced Chemical Physics StudiesMolecular Junctions and NanostructuresSpectroscopy and Quantum Chemical Studies