Benchmark study on the smallest bimolecular nucleophilic substitution reaction: H-+CH4 → CH4+H-

Marcel Swart; F. Matthias Bickelhaupt

doi:10.3390/molecules18077726

Benchmark study on the smallest bimolecular nucleophilic substitution reaction: H^-+CH₄ → CH₄+H^-

Marcel Swart, F. Matthias Bickelhaupt

Research output: Contribution to journal › Article › peer-review

2 Citations (Scopus)

Abstract

We report here a benchmark study on the bimolecular nucleophilic substitution (S_N2) reaction between hydride and methane, for which we have obtained reference energies at the coupled cluster toward full configuration-interaction limit (CC-cf/CBS). Several wavefunction (HF, MP2, coupled cluster) and density functional methods are compared for their reliability regarding these reference data.

Original language	English
Pages (from-to)	7726-7738
Number of pages	13
Journal	Molecules
Volume	18
Issue number	7
DOIs	https://doi.org/10.3390/molecules18077726
Publication status	Published - Jul 2013
Externally published	Yes

Keywords

Benchmark study
Bimolecular substitution
Coupled cluster theory
Density functional theory
Gas phase reactivity
S2 reaction

ASJC Scopus subject areas

Analytical Chemistry
Chemistry (miscellaneous)
Molecular Medicine
Pharmaceutical Science
Drug Discovery
Physical and Theoretical Chemistry
Organic Chemistry

Access to Document

10.3390/molecules18077726

Cite this

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abstract = "We report here a benchmark study on the bimolecular nucleophilic substitution (SN2) reaction between hydride and methane, for which we have obtained reference energies at the coupled cluster toward full configuration-interaction limit (CC-cf/CBS). Several wavefunction (HF, MP2, coupled cluster) and density functional methods are compared for their reliability regarding these reference data.",

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KW - Bimolecular substitution

KW - Coupled cluster theory

KW - Density functional theory

KW - Gas phase reactivity

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