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Theoretical calculation of tautomer equilibria in solution: 4-(5-)methylimidazole |
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| Authors: | G A Worth P M King W G Richards |
| Institution: | Physical Chemistry Laboratory, Oxford, U.K. |
| Abstract: | A combination of quantum mechanical calculations and molecular dynamics simulations has been used to calculate the tautomer ratio of 4-(5-)methyl imidazole in solution, and the results are in good agreement with experiment. |
| Keywords: | |