C-N bond dissociation energies: An assessment of contemporary DFT methodologies

Cai Qi, Qiu Han Lin, Ya Yu Li, Si Ping Pang*, Ru Bo Zhang

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

29 Citations (Scopus)

Abstract

The assessment of the C-N bond dissociation energies is performed by using the various density functionals at 6-31+g(d,p) level. CBS-QB3 method was used to provide the theoretical benchmark values. The present results show that the three hybrid meta GGA functionals, BB1K, MPWB1K and M06 reproduce the experimental values well. M06-2X could normally overestimate the homolytic C-N bond dissociation energies. For the hybrid functionals, B3P86 and PBE1PBE can also behave almost as well as the above meta GGA functionals. Thus, they should be recommended as the most reliable method to estimate the energetic C-N bond dissociation energies.

Original languageEnglish
Pages (from-to)97-100
Number of pages4
JournalJournal of Molecular Structure: THEOCHEM
Volume961
Issue number1-3
DOIs
Publication statusPublished - 15 Dec 2010

Keywords

  • Bond dissociation energies (BDE)
  • C-CN bond
  • CBS-QB3
  • DFT evaluation

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