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Ab initio study of the toluene dimer

Ab initio study of the toluene dimer
Ab initio study of the toluene dimer
We study different conformers of the toluene dimer using unconstrained geometry optimizations at the MP2 level of theory. We reoptimize these employing counterpoise-corrected MP2 gradients, and subsequently perform single-point counterpoise-corrected CCSD(T) interaction energy calculations. An antiparallel-stacked structure is found to be the most stable of the three isomers and has an interaction energy that is narrowly below that of a cross structure; a parallel-stacked structure is the least stable of the three isomers. We find no evidence for a stable T-shaped isomer, that is, no minimum on the potential energy surface corresponding to this structure.
pi-pi interactions, benzene dimer, basis-sets, stacking, energies, clusters
0009-2614
410-413
Rogers, David M.
2c6b321a-19c8-414c-a7c2-d710e90b82ce
Hirst, Jonathan D.
650bceb6-d71e-4c32-98fb-9550c449caa2
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
Rogers, David M.
2c6b321a-19c8-414c-a7c2-d710e90b82ce
Hirst, Jonathan D.
650bceb6-d71e-4c32-98fb-9550c449caa2
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5

Rogers, David M., Hirst, Jonathan D., Lee, Edmond P.F. and Wright, Timothy G. (2006) Ab initio study of the toluene dimer. Chemical Physics Letters, 427 (4-6), 410-413. (doi:10.1016/j.cplett.2006.07.022).

Record type: Article

Abstract

We study different conformers of the toluene dimer using unconstrained geometry optimizations at the MP2 level of theory. We reoptimize these employing counterpoise-corrected MP2 gradients, and subsequently perform single-point counterpoise-corrected CCSD(T) interaction energy calculations. An antiparallel-stacked structure is found to be the most stable of the three isomers and has an interaction energy that is narrowly below that of a cross structure; a parallel-stacked structure is the least stable of the three isomers. We find no evidence for a stable T-shaped isomer, that is, no minimum on the potential energy surface corresponding to this structure.

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More information

Published date: 2006
Keywords: pi-pi interactions, benzene dimer, basis-sets, stacking, energies, clusters

Identifiers

Local EPrints ID: 44535
URI: http://eprints.soton.ac.uk/id/eprint/44535
ISSN: 0009-2614
PURE UUID: 746cfe54-bda1-4d30-9eef-ed03138a0f8c

Catalogue record

Date deposited: 02 Mar 2007
Last modified: 13 Mar 2019 21:07

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