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

Ainash Garifullina, Abdulla Mahboob, Robert J. O'Reilly

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)21-25
Number of pages5
JournalChemical Data Collections
Volume3-4
DOIs
Publication statusPublished - Aug 1 2016

Keywords

  • Bond dissociation energy
  • Chloroalkane
  • Homolytic cleavage
  • W1w theory

ASJC Scopus subject areas

  • Chemistry(all)

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