Browsing Makale Koleksiyonu by Subject "tautomeric equilibrium"
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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 ... -
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 ...