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

Literature Information

Publication Date 2010-11-23
DOI 10.1039/C0CP01607A
Impact Factor 3.676
Authors

David S. Hollman, Andrew C. Simmonett, Henry F. Schaefer


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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.

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Back cover

Cover

DOI: 10.1039/C9OB90087J

Contents list

Front/Back Matter

DOI: 10.1039/C9OB90095K

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Inside front cover

Cover

DOI: 10.1039/C9OB90081K

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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