A dataset of homolytic C–Cl bond dissociation energies obtained by means of W1w theory

Title
A dataset of homolytic C–Cl bond dissociation energies obtained by means of W1w theory
Publication Date
2016
Author(s)
Garifullina, Ainash
Mahboob, Abdulla
O'Reilly, Robert
( author )
OrcID: https://orcid.org/0000-0002-5000-1920
Email: roreill6@une.edu.au
UNE Id une-id:roreill6
Type of document
Journal Article
Language
en
Entity Type
Publication
Publisher
Elsevier BV
Place of publication
The Netherlands
DOI
10.1016/j.cdc.2016.07.003
UNE publication id
une:1959.11/58194
Abstract

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.

Link
Citation
Chemical Data Collections, v.3-4, p. 21-25
ISSN
2405-8300
Start page
21
End page
25

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