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 mol−1 (FSO2Cl).
| Original language | English |
|---|---|
| Article number | 100180 |
| Journal | Chemical Data Collections |
| Volume | 19 |
| DOIs | |
| Publication status | Published - Feb 1 2019 |
Fingerprint
ASJC Scopus subject areas
- Chemistry(all)
Cite this
Homolytic S–Cl bond dissociation enthalpies of sulfenyl chlorides – a high-level G4 thermochemical study. / O Reilly John Christopher, Robert; Balanay Padayhag, Mannix.
In: Chemical Data Collections, Vol. 19, 100180, 01.02.2019.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Homolytic S–Cl bond dissociation enthalpies of sulfenyl chlorides – a high-level G4 thermochemical study
AU - O Reilly John Christopher, Robert
AU - Balanay Padayhag, Mannix
PY - 2019/2/1
Y1 - 2019/2/1
N2 - 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 mol−1 (FSO2Cl).
AB - 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 mol−1 (FSO2Cl).
UR - http://www.scopus.com/inward/record.url?scp=85059861698&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85059861698&partnerID=8YFLogxK
U2 - 10.1016/j.cdc.2019.100180
DO - 10.1016/j.cdc.2019.100180
M3 - Article
VL - 19
JO - Chemical Data Collections
JF - Chemical Data Collections
SN - 2405-8300
M1 - 100180
ER -