Homolytic S-Cl bond dissociation enthalpies of sulfenyl chlorides – a high-level G4 thermochemical study

Title
Homolytic S-Cl bond dissociation enthalpies of sulfenyl chlorides – a high-level G4 thermochemical study
Publication Date
2019
Author(s)
O'Reilly, Robert
( author )
OrcID: https://orcid.org/0000-0002-5000-1920
Email: roreill6@une.edu.au
UNE Id une-id:roreill6
Balanay, Mannix
Type of document
Journal Article
Language
en
Entity Type
Publication
Publisher
Elsevier BV
Place of publication
The Netherlands
DOI
10.1016/j.cdc.2019.100180
UNE publication id
une:1959.11/58184
Abstract

Numerous reactions between sulfenyl chlorides and organic molecules proceed by way of radical reactions, in which homolytic cleavage of the S-Cl bond is a key step. Owing to the lack of data concerning the quantitative effect of substituents in governing the strength of S-Cl bonds toward homolytic cleavage, the present article reports an extensive dataset of gas-phase S-Cl bond dissociation enthalpies (BDEs) obtained using the high-level G4 thermochemical protocol. The BDEs of the species in this set range from 207.2 (ONSCl) to 279.7 kJ mol−1 (tBuSCl), with HSCl having a BDE of 267.6 kJ mol−1. In addition, the gas-phase S-Cl BDEs of six sulfonyl chlorides have also been reported, and these range from 267.2 kJ mol–1 (CF3SO2Cl) to 283.0 kJ mo1-1 (FSO2Cl).

Link
Citation
Chemical Data Collections, v.19
ISSN
2405-8300

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