TY - JOUR
T1 - A dataset of homolytic C–Cl bond dissociation energies obtained by means of W1w theory
AU - Garifullina, Ainash
AU - Mahboob, Abdulla
AU - O'Reilly, Robert J.
PY - 2016/8/1
Y1 - 2016/8/1
N2 - We herein report a dataset of 28 homolytic C–Cl bond dissociation energies (BDEs) (to be known as the CCl28 dataset), obtained using the benchmark-quality W1w thermochemical protocol. This set contains chlorinated organic molecules that consist of either sp3-, sp2- or sp-hybridized C–Cl bonds. The species in this set have C–Cl BDEs (at 298 K) that differ by as much as 168.4 kJ mol–1, with allyl chloride having the lowest BDE (291.7 kJ mol–1) and 1-chloroprop-1-yne having the largest (460.1 kJ mol–1). Given the benchmark quality of the CCl28 dataset, it may serve as a useful reference for assessing the performance of more approximate quantum chemical methods, such as density functional theory (DFT) and double-hybrid DFT methods.
AB - We herein report a dataset of 28 homolytic C–Cl bond dissociation energies (BDEs) (to be known as the CCl28 dataset), obtained using the benchmark-quality W1w thermochemical protocol. This set contains chlorinated organic molecules that consist of either sp3-, sp2- or sp-hybridized C–Cl bonds. The species in this set have C–Cl BDEs (at 298 K) that differ by as much as 168.4 kJ mol–1, with allyl chloride having the lowest BDE (291.7 kJ mol–1) and 1-chloroprop-1-yne having the largest (460.1 kJ mol–1). Given the benchmark quality of the CCl28 dataset, it may serve as a useful reference for assessing the performance of more approximate quantum chemical methods, such as density functional theory (DFT) and double-hybrid DFT methods.
KW - Bond dissociation energy
KW - Chloroalkane
KW - Homolytic cleavage
KW - W1w theory
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U2 - 10.1016/j.cdc.2016.07.003
DO - 10.1016/j.cdc.2016.07.003
M3 - Article
AN - SCOPUS:85013659911
VL - 3-4
SP - 21
EP - 25
JO - Chemical Data Collections
JF - Chemical Data Collections
SN - 2405-8300
ER -