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

Authors

Hayden T. Robinson
Timothy R. Corkish
Christian T. Haakansson
Peter D. Watson
Allan J. McKinley
Duncan A. Wild, Edith Cowan UniversityFollow

Document Type

Journal Article

Publication Title

ChemPhysChem

Volume

23

Issue

21

Publisher

Wiley

School

School of Science

RAS ID

52725

Funders

Australian Research Council

Faculty of Science at the University of Western Australia

School of Molecular Sciences

Faculty of Science

Research Training Program (RTP) scholarships

Australian Government

UWA Dean's Excellence in Science PhD Scholarship

Center for Materials Crystallography at Aarhus University in Denmark

Danish National Research Foundation. Grant Number: DNRF93

Grant Number

ARC Number : LE110100093

Grant Link

http://purl.org/au-research/grants/arc/LE110100093

Comments

Robinson, H. T., Corkish, T. R., Haakansson, C. T., Watson, P. D., McKinley, A. J., & Wild, D. A. (2022). Spectroscopic study of the Br⁻+ CH₃I→ I⁻+ CH₃Br S_N2 reaction. ChemPhysChem, 23(21), Article e202200278. https://doi.org/10.1002/cphc.202200278

Abstract

Mass spectrometry and anion photoelectron spectroscopy have been used to study the gas-phase S_N2 reaction involving Br^- and CH₃I. The anion photoelectron spectra associated with the reaction intermediates of this S_N2 reaction are presented. High-level CCSD(T) calculations have been utilised to investigate the reaction intermediates that may form as a result of the S_N2 reaction along various different reaction pathways, including back-side attack and front-side attack. In addition, simulated vertical detachment energies of each reaction intermediate have been calculated to rationalise the photoelectron spectra.

DOI

10.1002/cphc.202200278

Creative Commons License

This work is licensed under a Creative Commons Attribution-Noncommercial-No Derivative Works 4.0 License.