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Issue 6, 2011
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The benzene+OH potential energy surface: intermediates and transition states

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Abstract

The potential energy surface for the interaction between benzene and hydroxyl radical is studied in detail using quantum mechanical methods, with a particular focus on the hydrogen abstraction pathway. Geometric parameters are optimized using a variety of density functional methods as well as perturbation theory. Energies are refined using coupled cluster singles and doubles with perturbative triples [CCSD(T)] extrapolated to the complete basis set limit. At our most reliable level of theory, complexation energies are found to be (with zero-point corrected energies in parentheses) 3.7 (2.8) kcal/mol for the benzene–hydroxyl radical complex and 2.9 (−1.7) kcal/mol for the phenyl radical–water complex. The barrier to H abstraction lies 6.5 (4.2) kcal/mol above the infinitely separated benzene and hydroxyl radical monomers.

Graphical abstract: The benzene+OH potential energy surface: intermediates and transition states

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Article information


Submitted
25 Aug 2010
Accepted
12 Oct 2010
First published
23 Nov 2010

Phys. Chem. Chem. Phys., 2011,13, 2214-2221
Article type
Paper

The benzene+OH potential energy surface: intermediates and transition states

D. S. Hollman, A. C. Simmonett and H. F. Schaefer, Phys. Chem. Chem. Phys., 2011, 13, 2214
DOI: 10.1039/C0CP01607A

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