Binding Energy and Stability Calculations on Hydrogenated Forms of Substituted Carbazoles as Hydrogen Storage Materials

Karakaya, MustafaUcun, Fatih2025-03-232025-03-2320172149-01042149-5262https://hdl.handle.net/11486/2559The aim of this work is toexplore the stable hydrogenated forms of carbazole and 9-methylcarbazolemolecules byusing M06-2X density functional as computational method. Binding energies per hydrogenatom in these hydrogenatedforms were calculated by the counterpoisecorrection procedure. Relative energies,complexation and binding energies for the conformers of dodecahydrocarbazole werealso calculated. Stabilities of all thehydrogenated forms were discussed by the analysis of the frontier molecularorbitals.eninfo:eu-repo/semantics/openAccessHydrogen energy technologieshydrogenationM06-2X theorybinding energy.Binding Energy and Stability Calculations on Hydrogenated Forms of Substituted Carbazoles as Hydrogen Storage MaterialsArticle34202206