Next Article in Journal
Studies on the Alkaloids of the Bark of Magnolia officinalis: Isolation and On-line Analysis by HPLC-ESI-MSn
Next Article in Special Issue
Understanding the Nucleophilic Character and Stability of the Carbanions and Alkoxides of 1-(9-Anthryl)ethanol and Derivatives
Previous Article in Journal
Analytical Study for the Charge-Transfer Complexes of Rosuvastatin Calcium with π-Acceptors
Molecules 2013, 18(7), 7726-7738; doi:10.3390/molecules18077726
Article

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

1,2,*  and 3,4
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 / Revised: 3 June 2013 / Accepted: 28 June 2013 / Published: 3 July 2013
(This article belongs to the Special Issue Electrophilic & Nucleophilic Substitution)
Download PDF [373 KB, uploaded 18 June 2014]

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 SN2 reaction; density functional theory; benchmark study; coupled cluster theory; bimolecular substitution; gas phase reactivity
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Share & Cite This Article

Export to BibTeX |
EndNote


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.

View more citation formats

Related Articles

Article Metrics

Comments

Citing Articles

[Return to top]
Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert