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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 ...
Ab initio study on tautomerism of 2-thiouracil in the gas phase and in solution
(KLUWER ACADEMIC PUBL, 2000)
Ab initio geometry optimizations were carried out at the HF/3-21G and HF/6-31+G** levels for the six tautomeric forms of 2-thiouracil (2TU, 2TU1, 2TU2, 2TU3, 2TU4, 2TU5) in the gas phase and in solution. To obtain a more ...