A DFT/TD-DFT Study on the Molecular Structure Absorption and Fluorescence Spectra of Gas/Solution Phases Adenosine 5?-triphosphate Molecule

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dc.contributor.authorEkincioglu, Yavuz
dc.contributor.authorKilic, Hamdi Sukur
dc.contributor.authorDerel, Omer
dc.date.accessioned2024-02-23T14:35:22Z
dc.date.available2024-02-23T14:35:22Z
dc.date.issued2022
dc.departmentNEÜen_US
dc.description.abstractIn 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.en_US
dc.identifier.doi10.35378/gujs.834249
dc.identifier.endpage233en_US
dc.identifier.issn2147-1762
dc.identifier.issue1en_US
dc.identifier.scopus2-s2.0-85126319015en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage219en_US
dc.identifier.urihttps://doi.org/10.35378/gujs.834249
dc.identifier.urihttps://hdl.handle.net/20.500.12452/15994
dc.identifier.volume35en_US
dc.identifier.wosWOS:000764891400014en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherGazi Univen_US
dc.relation.ispartofGazi University Journal Of Scienceen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectAtpen_US
dc.subjectDften_US
dc.subjectTd-Dften_US
dc.subjectAbsorptionen_US
dc.subjectEmissionen_US
dc.titleA DFT/TD-DFT Study on the Molecular Structure Absorption and Fluorescence Spectra of Gas/Solution Phases Adenosine 5?-triphosphate Moleculeen_US
dc.typeArticleen_US

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