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Solvation Modeling in Aqueous and Nonaqueous Solvents: New Techniques and a Re-examination of the Claisen Rearrangement

Storer, J. W.; Giesen, D. J.; Hawkins, G. D.; Lynch, G. C.; Cramer, C. J.; Truhlar, D. G.; Liotard, D. A.
in Structure and Reactivity in Aqueous Solution, ACS Symposium Series Volume 568, Cramer, C. J., Truhlar, D. G., Eds.; American Chemical Society: Washington DC, 1994; 24.

This chapter presents an overview of recent improvements and extensions of the quantum mechanical generalized-Born-plus-surface-tensions (GB/ST) approach to calculating free energies of solvation, followed by a new treatment of solvation effects on the Claisen rearrangement. The general improvements include more efficient algorithms in the AMSOL computer code and the use of class IV charge models. These improvements are used with specific reaction parameters to calculate the solvation effect on the Claisen rearrangement both in alkane solvent and in water, and the results are compared to other recent work on this reaction.

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