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

3 Citations (Web of Science)

186 Downloads (Pure)

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

1 Finished

Shared Laser Facility
Lawrence, W. (Investigator 01), Wild, D. (Investigator 02), Raston, C. (Investigator 03), Stubbs, K. (Investigator 04), Koutsantonis, G. (Investigator 05) & McKinley, A. (Investigator 06)
ARC Australian Research Council
1/01/11 → 31/12/11
Project: Research

3 Citations
1 Doctoral Thesis

Explorations of non-covalent interactions in the gaseous and solid phases
Robinson, H., 2025, (Unpublished)
Research output: Thesis › Doctoral Thesis

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30 Downloads (Pure)

Cite this

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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 - McKinley, Allan

AU - Wild, Duncan

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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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Projects

Shared Laser Facility

Research output

Explorations of non-covalent interactions in the gaseous and solid phases

Cite this