Browsing by Author "Karahan, Özlem"
A computational study on the amine-oxidation mechanism of monoamine oxidase: Insight into the polar nucleophilic mechanism Authors:Sağ Erdem, Safiye; Karahan, Özlem; Yıldız, İbrahim; Yelekçi, Kemal
Publisher and Date:(Royal Soc Chemistry, 2006)The proposed polar nucleophilic mechanism of MAO was investigated using quantum chemical calculations employing the semi-empirical PM3 method. In order to mimic the reaction at the enzyme's active site the reactions between the flavin and the p-substituted benzylamine substrate analogs were modeled. Activation energies and rate constants of all the reactions were calculated and compared with the published experimental data. The results showed that electron-withdrawing groups at the para position ...
Thermal rearrangement of 2-acetoxy-266-trimethylbicyclo[3.1.0]hexane: Theoretical elucidation of the mechanism Authors:Erdem, Safiye Sağ; Uyar, Fahriye; Karahan, Özlem; Yelekçi, Kemal
Publisher and Date:(Elsevier Science, 2007)Bicyclohexenes are believed to be the immediate precursors of aromatic compounds. As a part of the exploratory study of thermal aromatization reactions 266-trimethylbicyclo[3.1.0]hexan-2-ol and its ester derivative 2-acetoxy-266-trimethylbicyclo[3.1.0]hexane were synthesized. Pyrolysis of 2-acetoxy-266-trimethylbicyclo[3.1.0]hexane at 350 degrees C gave 133-trimethyl-14-cyclohexadiene instead of the expected product 266-trimethylbicyclo[3.1.0]hex-2-ene. Computational methods such as PM3 31G]* were ...