| Author(s) |
Garifullina, Ainash
Mahboob, Abdulla
O'Reilly, Robert
|
| Publication Date |
2016
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| Abstract |
<p>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<sup>–1</sup>, with allyl chloride having the lowest BDE (291.7 kJ mol<sup>–1</sup>) and 1-chloroprop-1-yne having the largest (460.1 kJ mol<sup>–1</sup>). 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.</p>
|
| Citation |
Chemical Data Collections, v.3-4, p. 21-25
|
| ISSN |
2405-8300
|
| Link | |
| Language |
en
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| Publisher |
Elsevier BV
|
| Title |
A dataset of homolytic C–Cl bond dissociation energies obtained by means of W1w theory
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| Type of document |
Journal Article
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| Entity Type |
Publication
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