Spectroscopic Study of the Br− + CH3I → I− + CH3Br SN2 Reaction

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Abstract

Mass spectrometry and anion photoelectron spectroscopy has been used to study the gas-phaseSN2 reaction involving Br−and CH3I. The anion photoelectron spectra associated with thereaction intermediates of this SN2 reaction are presented. High-level CCSD(T) calculationshave been utilised to investigate the reaction intermediates that may form as a result of theSN2 reaction along various different reaction pathways, including back-side attack and front-side attack. In addition, simulated vertical detachment energies of each reaction intermediatehave been calculated to rationalise the photoelectron spectra.
Original languageEnglish
Article numbere202200278
JournalChemPhysChem
Volume23
Issue number21
Early online date16 Jun 2022
DOIs
Publication statusPublished - 4 Nov 2022

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