Browsing by Author "Özkan, R"

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Hydrogen bonding and dimeric self-association of 2-pyrrolidinone: An ab initio study

Yekeler, H; Güven, Alaattin; Özkan, R (Kluwer Academic Publ, 1999)

Ab initio calculations on the different associated structures of 2-pyrrolidinone with water and with itself were carried out using 3-21G and 6-31G(*) basis sets at the Hartree-Fock level, including electron correlation ...
Prediction of the acidities of organic bases in aqueous solution using AM1 COSMO solvation model

Güven, A; Yekeler, H; Özkan, R (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 ...