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Title of Journal: Theor Chem Acc

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Abbravation: Theoretical Chemistry Accounts

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Springer-Verlag

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10.1007/s10948-016-3890-7

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1432-2234

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Predicting rate constants of OH radical reactions

Authors: Anna Böhnhardt Ralph Kühne RalfUwe Ebert Gerrit Schüürmann
Publish Date: 2010/01/16
Volume: 127, Issue: 4, Pages: 355-367
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Abstract

The molecular orbital OH MOOH approach is a perturbational quantum chemical method to predict rate constants of OH radical reactions with organic compounds Going beyond previous AM1 parameterizations a first ab initio implementation employing the HF/631G level of calculation has been developed For a set of 799 organic compounds with experimental rate constants k OH varying over more than six orders of magnitude the new MOOHHF method is superior to both MOOHAM1 and Atkinson’s increment scheme yielding a predictive squared correlation coefficient q 2 of 095 and a rootmeansquare error of 029 log units For oxygenated compounds MOOHHF shows significant improvements over MOOHAM1 which holds in particular for aldehydes and ketones The discussion includes detailed comparative analyses of the model performances for individual compound classes

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