Litcius/Paper detail

Investigating the competing E2 and S<sub>N</sub>2 mechanisms for the microsolvated HO<sup>−</sup>(H<sub>2</sub>O)<sub><i>n</i>=0–4</sub> + CH<sub>3</sub>CH<sub>2</sub>X (X = Cl, Br, I) reactions

Xiangyu Wu, Shaowen Zhang, Jing Xie

2022Physical Chemistry Chemical Physics21 citationsDOI

Abstract

2 pathway is always favored over the anti-E2 pathway. Energy decomposition analysis attributes the increase of barrier difference to the greater geometric distortion in the anti-E2 transition structure.

Topics & Concepts

SN2 reactionChemistrySolvationMoleculeEnthalpyComputational chemistryTransition stateDecompositionNucleophileIntramolecular forceCrystallographyStereochemistryThermodynamicsPhysicsBiochemistryCatalysisOrganic chemistrySpectroscopy and Quantum Chemical StudiesAdvanced Chemical Physics StudiesPhotochemistry and Electron Transfer Studies
Investigating the competing E2 and S<sub>N</sub>2 mechanisms for the microsolvated HO<sup>−</sup>(H<sub>2</sub>O)<sub><i>n</i>=0–4</sub> + CH<sub>3</sub>CH<sub>2</sub>X (X = Cl, Br, I) reactions | Litcius