| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5395043 | Computational and Theoretical Chemistry | 2011 | 16 Pages |
Abstract
⺠DFT methods to predict free energy of activation values for aliphatic-Claisen desired. ⺠We benchmark calcd. free energy of activation barriers against 8 experimental values. ⺠Computed heavy KIE values were also benchmarked against experimental values. ⺠Found methods to adequately predict TS geometry for reaction of allyl vinyl ether. ⺠Found DFT methods to predict experimental ÎGâ¡ values to sub-kcal/mol accuracy.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Timothy R. Ramadhar, Robert A. Batey,