Browsing by Author "Ozkan, R"
Now showing items 1-6 of 6
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Ab initio study of atmospheric reactions of the hydroxyl radical-water complex (OH-H2O) with saturated hydrocarbons (methane, ethane and propane)
Karakus, N; Ozkan, R (ELSEVIER SCIENCE BV, 2005)Weakly bound reactant and product complexes in the hydrogen abstraction reactions of the hydroxyl radical-water complex (OH-H2O) with CH4, C2H6, and C3H8 were investigated with ab initio molecular orbital methods. Molecular ... -
Hydrogen bonding and dimeric self-association of 2-pyrrolidinone: An ab initio study
Yekeler, H; Guven, A; Ozkan, 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 ... -
Investigation of the addition of water and methanol to protonated acetone and its monohalogenated derivatives in gas phase
Yekeler, H; Ozkan, R (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 ... -
Mechanisms and transition structures for conjugate and carbonyl addition of ammonia to three small alpha,beta-unsaturated carbonyl compounds. An ab initio molecular orbital study
Transition structures for the addition of ammonia to s-cis and s-trans acrolein, methyl vinyl ketone, and 2-butenal have been located with ab initio molecular orbital calculations. Optimization of the geometries of reactants, ... -
Prediction of the acidities of organic bases in aqueous solution using AM1 COSMO solvation model
Guven, A; Yekeler, H; Ozkan, 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 ... -
Structure-activity relationship studies on aza analogues of illudins
Illudin S and illudin M are extremely cytotoxic sesquiterpenes produced in cultures of basdiomycete Omphalotus illudins. Some of the analogues of illudins have been found to be quite effective at inhibiting tumor growth, ...