Molecules 2013, 18(7), 7726-7738; doi:10.3390/molecules18077726
Article

Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H−+CH4 →CH4+H

1 Institució Catalana de Recerca i Estudis Avançats (ICREA), Pg. Lluís Companys 23, 08010 Barcelona, Spain 2 Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Spain 3 Department of Theoretical Chemistry & Amsterdam Center for Multiscale Modeling, VU University, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands 4 Institute of Molecules and Materials, Radboud University Nijmegen, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands
* Author to whom correspondence should be addressed.
Received: 20 May 2013; in revised form: 3 June 2013 / Accepted: 28 June 2013 / Published: 3 July 2013
(This article belongs to the Special Issue Electrophilic & Nucleophilic Substitution)
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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.
Keywords: SN2 reaction; density functional theory; benchmark study; coupled cluster theory; bimolecular substitution; gas phase reactivity

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MDPI and ACS Style

Swart, M.; Bickelhaupt, F.M. Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H−+CH4 →CH4+H. Molecules 2013, 18, 7726-7738.

AMA Style

Swart M, Bickelhaupt FM. Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H−+CH4 →CH4+H. Molecules. 2013; 18(7):7726-7738.

Chicago/Turabian Style

Swart, Marcel; Bickelhaupt, F. Matthias. 2013. "Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H−+CH4 →CH4+H." Molecules 18, no. 7: 7726-7738.

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