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

doi:10.1016/j.theochem.2010.09.005

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

Beijing Institute of Technology

Research output: Contribution to journal › Article › peer-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 language	English
Pages (from-to)	97-100
Number of pages	4
Journal	Journal of Molecular Structure: THEOCHEM
Volume	961
Issue number	1-3
DOIs	https://doi.org/10.1016/j.theochem.2010.09.005
Publication status	Published - 15 Dec 2010

Keywords

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

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10.1016/j.theochem.2010.09.005

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title = "C-N bond dissociation energies: An assessment of contemporary DFT methodologies",

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.",

keywords = "Bond dissociation energies (BDE), C-CN bond, CBS-QB3, DFT evaluation",

author = "Cai Qi and Lin, {Qiu Han} and Li, {Ya Yu} and Pang, {Si Ping} and Zhang, {Ru Bo}",

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T1 - C-N bond dissociation energies

T2 - An assessment of contemporary DFT methodologies

AU - Qi, Cai

AU - Lin, Qiu Han

AU - Li, Ya Yu

AU - Pang, Si Ping

AU - Zhang, Ru Bo

PY - 2010/12/15

Y1 - 2010/12/15

N2 - 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.

AB - 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.

KW - Bond dissociation energies (BDE)

KW - C-CN bond

KW - CBS-QB3

KW - DFT evaluation

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DO - 10.1016/j.theochem.2010.09.005

M3 - Article

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JO - Journal of Molecular Structure: THEOCHEM

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ER -

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

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Keywords

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