Now showing items 1-4 of 4
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 calculations of solvent effects on guanine and thioguanine tautomerism
(NATL INST SCIENCE COMMUNICATION-NISCAIR, 2000)
The molecular geometries and the relative energies of the ten most stable tautomers of guanine (G1, G2, G3...etc.) and thioguanine (TG1, TG2, TG3...etc.) have been investigated at the HF/3-21G and HF/6-31G** levels in the ...
Investigation of the addition of water and methanol to protonated acetone and its monohalogenated derivatives in gas phase
(EDITURA ACADEMIEI ROMANE, 2000)
The nucleophilic addition reactions of water and methanol to protonated acetone and its monohalogenated derivatives were investigated ill gas phase by using MOPAC6.(1) The transition states were determined by SADDLE method ...
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 ...