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Prediction of the acidities of organic bases in aqueous solution using AM1 COSMO solvation model
(ELSEVIER SCIENCE BV, 2000)
Potentially tautomeric pyrazole-3-ones were studied, in order to predict their tautomeric equilibrium constants and pK(a) values, using the semiempirical AM1 COSMO solvation model at the SCF level in aqueous solution. Syn ...