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Öğe DFT Study of Conformational Analysis, Molecular Structure and Properties of para-, meta- and ortho 4-Methoxyphenyl Piperazine Isomers(Springer, 2021) Ekincioglu, Yavuz; Kilic, Hamdi Sukur; Dereli, OmerIn this study, conformer analysis of isomer structures of para-, meta- and ortho 4-methoxyphenyl piperazine molecules was performed using the Spartan 08 package program. The optimized geometrical parameters, energies for the highest occupied molecular orbital and the lowest unoccupied molecular orbitals, chemical reactivity descriptors, nonlinear optical properties, Mulliken population analysis, molecular electrostatic potential map, thermodynamic properties and UV-Vis spectral analysis of isomers of the N-(4-methoxyphenyl) piperazine molecule were predicted using the density functional theory (DFT) and TD-DFT/B3LYP/6-311++G(d,p) methods. The theoretical results obtained were compared with experimental results available in the literature so far, and these results were discussed for each isomer.Öğe A DFT/TD-DFT Study on the Molecular Structure Absorption and Fluorescence Spectra of Gas/Solution Phases Adenosine 5?-triphosphate Molecule(Gazi Univ, 2022) Ekincioglu, Yavuz; Kilic, Hamdi Sukur; Derel, OmerIn this study, the conformational structure of the tetra-protonated Adenosine 5'triphosphate molecule has been investigated using Spartan 08 package program with the molecular dynamics method. Following the conformational analysis; geometry optimization, excited states, absorption and fluorescence (emission) spectra, molecular orbitals, chemical hardness, electronic chemical potential, electronegativity and electrophilicity indexes of the molecule were calculated by using density functional theory and time-dependent density functional theory method with B3LYP functional with 6-311+G (d, p) basis set. All calculations for the tetra-protonated ATP molecule have also been carried out both in the gas phase and in the aqueous solution and then results were compared with the experimental data reported in the literature.