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Öğe Binding Energy and Stability Calculations on Hydrogenated Forms of Substituted Carbazoles as Hydrogen Storage Materials(İstanbul Gelişim Üniversitesi Yayınları / Istanbul Gelisim University Press, 2017-12-13) Karakaya, Mustafa; Ucun, FatihThe aim of this work is to explore the stable hydrogenated forms of carbazole and 9-methylcarbazole molecules by using M06-2X density functional as computational method. Binding energies per hydrogen atom in these hydrogenated forms were calculated by the counterpoise correction procedure. Relative energies, complexation and binding energies for the conformers of dodecahydrocarbazole were also calculated. Stabilities of all the hydrogenated forms were discussed by the analysis of the frontier molecular orbitals.Öğe H2-Anion Interactions and Energy Calculations for Imidazolium-based Ionic Liquids as Hydrogen Storage Materials(İstanbul Gelişim Üniversitesi Yayınları / Istanbul Gelisim University Press, 2016-03-23) Karakaya, Mustafa; Ucun, FatihThe aims of this study are to explore the molecular hydrogen-anion interactions and assess the energy calculations in imidazolium-based compounds. The stable modes were structurally discussed after the achieving optimizations by density functional theory. It is concluded that the interaction energies were very weak against the strong interaction lengths. The impacts of the loaded molecular hydrogen to the imidazolium-based structure were discussed by the frontier molecular orbital analysis. While the amounts of H2 involved to the interaction increased, the changes in the energy gap were calculated. The bonding interactions on the cation–anion and molecular nH2–anion were compared.
