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

Hayden Robinson; Timothy Corkish; Christian Haakansson; Peter Daniel Watson; Allan McKinley; Duncan Wild

doi:10.1002/cphc.202200278

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

Hayden Robinson, Timothy Corkish, Christian Haakansson, Peter Daniel Watson, Allan McKinley, Duncan Wild

Research output: Contribution to journal › Article › peer-review

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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 language	English
Article number	e202200278
Journal	ChemPhysChem
Volume	23
Issue number	21
Early online date	16 Jun 2022
DOIs	https://doi.org/10.1002/cphc.202200278
Publication status	Published - 4 Nov 2022

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10.1002/cphc.202200278Licence: CC BY-NC-ND

Robinson et al 2022 Spectroscopic Study of the Br− + CH3I → I− + CH3Br SN2 ReactionAccepted author manuscript, 8.35 MB

Shared Laser Facility
Lawrence, W., Wild, D., Raston, C., Stubbs, K., Koutsantonis, G. & McKinley, A.
ARC Australian Research Council
1/01/11 → 31/12/11
Project: Research

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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.",

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AU - Watson, Peter Daniel

AU - McKinley, Allan

AU - Wild, Duncan

PY - 2022/11/4

Y1 - 2022/11/4

N2 - 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.

AB - 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.

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DO - 10.1002/cphc.202200278

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

Abstract

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