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Öğe Determination of 1h and 13c nuclear magnetic resonance chemical shift values of glyoxime molecule with experimental and theoretical methods(2019) Taşdemir, Halil Uğur; Sevgi, Fatih; Türkkan, ErcanIn this study, the conformational analysis was performed by the semi-empiricalPM3 method to determine the molecular structure of the glyoxime molecule. Each ofconformer was optimized using the Density Functionals Theory (DFT) with DFT /B3LYP / 6-311G (d, p) method basis set combination. As a result of theoptimization, the most stable structure was determined according to the energy order.The chemical shift values of 1H and 13C, which were Nuclear Magnetic Resonance(NMR) parameters of this stable structure, were calculated in liquid phase and gas phaseusing DFT method and six different basis sets. Furthermore, the effect of intermolecularhydrogen bonding on 1H chemical shift values was investigated by dimer molecularmodeling at the level of B3LYP / 6-31G (d, p) in the DFT method. Also, the 1H and13C chemical shift values of the glyoxime molecule were determined experimentally.Structural analyzes of the glyoxime molecule were made by comparing the calculatedNMR parameters with the experimental NMR parameters.Öğe Magnetic Properties of Single Crystal Alpha-Benzoin Oxime: An EPR Study(PERGAMON-ELSEVIER SCIENCE LTD, 2012) Sayın, Ülkü; Dereli, Ömer; Türkkan, Ercan; Ozmen, AyhanThe electron paramagnetic resonance (EPR) spectra of gamma irradiated single crystals of alpha-benzoinoxime (ABO) have been examined between 120 and 440 K. Considering the dependence on temperature and the orientation of the spectra of single crystals in the magnetic field, we identified two different radicals formed in irradiated ABO single crystals. To theoretically determine the types of radicals, the most stable structure of ABO was obtained by molecular mechanic and B3LYP/6-31G(d,p) calculations. Four possible radicals were modeled and EPR parameters were calculated for the modeled radicals using the B3LYP method and the TZVP basis set. Calculated values of two modeled radicals were in strong agreement with experimental EPR parameters determined from the spectra. Additional simulated spectra of the modeled radicals, where calculated hyperfine coupling constants were used as starting points for simulations, were well matched with experimental spectra.Öğe A Study of one-electron orbital-zeeman integral over Cartesian Gaussian functions(Selcuk University Research Center of Applied Mathematics, 2005) Türkkan, Ercan; Dereli, Ömer; Özmen, Ayhan; Yüksel, HüseyinA formalizm is devoloped for cartesian Gaussian one-electron integral of the orbital-Zeeman operator r_{1c}? appearing in Breit-Pauli Hamiltonian. In this study K^{x}(l,m,n) K^{y}(l,m,n) and K^{z}(l,m,n) integrals are defined, and using these integrals, expressions for the Orbital-Zeeman integrals are derived.Öğe A study of one-electron Orbital-Zeeman integral over cartesian Gaussian functions(2005) Türkkan, Ercan; Dereli, Ömer; Özmen, Ayhan; Yüksel, HüseyinA formalizm is devoloped for cartesian Gaussian one-electron integral of the orbital-Zeeman operator overline{r_{1c}}timesoverline{p_1} appearing in Breit-Pauli Hamiltonian. In this study Kx(l,m,n) Ky(l,m,n) and Kz(l,m,n) integrals are defined, and using these integrals, expressions for the Orbital-Zeeman integrals are derived
