İlker Özkan

E-mail

ilker@metu.edu.tr

Department

Department of Chemistry

Spectroelectrochemical investigations of pyrimidine-2-thionato-bridged binuclear platinum(III) complexes Ozbek, Ozge; ÖZALP YAMAN, Şeniz; Özkan, İlker; Önal, Ahmet Muhtar; İŞÇİ, HÜSEYİN (2014-05-28) The electrochemical behavior of the binuclear platinum(III-III) complexes [Pt-2(C4H3N2S)(4)X-2] (C4H3N2S- = pyrimidine-2-thionate; X- = Cl--,Cl- Br--,Br- I-) have been studied by cyclic voltammetry and insitu spectroelectr...
Thermal Aromatizations of 2-Vinylmethylenecyclopropane and 3-Vinylcyclobutene Bozkaya, Ugur; Özkan, İlker (2012-07-06) A comprehensive theoretical investigation of thermal rearrangements of 2-vinylmethylenecyclopropane and 3-vinylcyclobutene is carried out employing density functional theory and high level ab initio methods, such as the co...
Thermal Rearrangements of 1-Ethynyl-2-methylcyclopropane: A Computational Study Bozkaya, Ugur; Özkan, İlker (2012-03-29) In this research, a comprehensive theoretical investigation of the thermal rearrangements of 1-ethynyl-2-methylcyclopropane is carried out employing density functional theory (DFT), with the B3LYP functional, and high-leve...
Potential Energy Surfaces for Rearrangements of Berson Trimethylenemethanes Bozkaya, Ugur; Özkan, İlker (2012-03-08) In this research, thermal rearrangements of the Berson trimethylenemethanes (Berson-TMMs) have been investigated by employing density functional theory (DFT) and high-level ab initio methods, such as the complete active sp...
Theoretical Study of Thermal Rearrangements of 1-Hexen-5-yne, 1,2,5-Hexatriene, and 2-Methylenebicyclo[2.1.0]pentane Bozkaya, Ugur; Özkan, İlker (2012-03-02) In this research, a comprehensive theoretical investigation of the thermal rearrangements of 1-hexen-5-yne, 1,2,5-hexatriene, and 2-methylenebicyclo[2.1.0]pentane is carried out employing density functional theory (DFT) an...
Reactions of 1S, 1D, and 3P carbon atoms with water. Oxygen abstraction and intermolecular formaldehyde generation mechanisms; An MCSCF study Özkan, İlker (2012-02-05) Reactions of singlet and triplet carbon atoms with water are explored theoretically using CASSCFMCQDPT2, CCSD, and DFT methodologies. The 1S carbons are found to be unreactive. Depending on the carbon atom generation metho...
Intermolecular acetaldehyde and dimethoxymethane formation mechanisms via ethenol and methoxymethylene precursors in reactions of atomic carbon with methanol: a computational study DEDE, YAVUZ; Özkan, İlker (2012-01-01) Atomic carbon, a reactive intermediate abundant in the interstellar medium (ISM) can participate in various energetically demanding reactions in its extremely long living (69 min) first excited singlet state (D-1). Several...
Thermal denitrogenation of 7-isopropylidene-2,3-diaza-norbornene: formation of substituted 3-methylene-(1,4)-pentadienes Bozkaya, Ugur; Özkan, İlker (2012-01-01) A theoretical study of the thermal denitrogenation of 7-isopropylidene-2,3-diaza-norbornene is carried out by employing density functional theory and high level ab initio methods, such as the complete active space self-con...
Energy spectrum and thermodynamics of anisotropic spin-1/2 two-leg ladder Cheranovskii, V. O.; Chovpan, A. A.; Ezerskaya, E. V.; Özkan, İlker (2006-08-15) We studied the energy spectrum and some finite temperature properties of two-leg spin-1/2 ladder with XXZ interactions in legs and rungs. It is shown that for a strong ferromagnetic interchain interaction, there is a first...
Competing pathways in the [2+2] cycloadditions of cyclopentyne and benzyne. A DFT and ab initio study Özkan, İlker (2004-08-06) The [2 + 2] cycloadditions of cyclopentyne and benzyne to ethylene are explored at the B3LYP and CASSCF levels, supplemented by CCSD(T) and CAS-MP2 calculations at the stationary points. The biradical path in the benzyne s...

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