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Toolbox: Semi-Empirical Quantum-Chemical Model for...
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Title:
Semi-Empirical Quantum-Chemical Model for Indirect Photolysis OH Rate Predictions
Potential use:
Semi-Empirical Quantum-Chemical Model for Indirect Photolysis OH Rate Predictions
Novelty and background:
Indirect photolysis is an important environmental degradation pathway. To this end, there are only few opportunities to predict respective reaction rates, mainly a commonly used fragment model. The new model provides an alternative based on quantum chemistry.
Description of tool:
The model employs a perturbational molecular orbital method with the semiempirical AM1 scheme as the underlying quantum chemical model. The original method has been reparametrized using an up-to-date set of 675 compounds with experimental rate constants and outperforms the prominent Atkinson increment scheme for this training set as well as for an extended set of 805 compounds. The present model calibration refers mainly to monofunctional compounds but performs already reasonably well for multifunctional compounds.
The tool is partly ready for use. A first version is published.
Current state:
ready to use
References:
  1. Böhnhardt A, Kühne R, Ebert R-U, Schüürmann G 2008. Indirect photolysis of organic compounds – prediction of OH reaction rate constants through molecular orbital calculations. J. Phys. Chem. A. 112: 11391-11399.
Responsible scientists:
Gerrit Schüürmann, UFZ, gerrit.schuurmann@ufz.de
Related to deliverable:
D.2.3.8, D.2.3.11
Attachments:
Toolbox_UFZ_OHRate_Semi.doc