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DC Field | Value | Language |
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dc.contributor.author | Mehel, Ali Kemal | - |
dc.contributor.author | Ustun, Elvan | - |
dc.date.accessioned | 2022-08-17T07:14:00Z | - |
dc.date.available | 2022-08-17T07:14:00Z | - |
dc.date.issued | 2018 | - |
dc.identifier.uri | http://doi.org/10.17807/orbital.v10i7.1157 | - |
dc.identifier.uri | https://www.researchgate.net/publication/330286720_Solvent_Effects_on_Frontier_Orbitals_and_Electronic_Transitions_of_Manganese_Carbonyl_Complexes_A_DFTTDDFT_Study | - |
dc.identifier.uri | http://earsiv.odu.edu.tr:8080/xmlui/handle/11489/2709 | - |
dc.description.abstract | Metal carbonyl complexes constitute a molecular family that is widely used in chemical processes since their discovery. Recently, one of the most popular applications of these molecules is storage/transport of CO. It is known that CO is not only an ordinary toxic gas but also a gasotransmitter. It is synthesized endogenously and the amount of CO increases in healing periods. This knowledge provides strong motivation for using metal carbonyl complexes as CO-releasing molecules for therapeutic purposes. However, the solvent that is used in analyzing CO-releasing properties causes quantitative discrepancies and this is a disadvantage for progression of studies. Nevertheless, it is extremely difficult to analyze the activity differences of bioactive molecules depending upon solvent type due to time/source restrictions. Herein, we show that theoretical analysis with DFT/TDDFT approaches could be a good alternative for determining the solvent effect. In this study, we analyzed the molecular orbital diagrams and electronic transitions of [Mn(CO)(3)(bpy)(L)](+) type complexes for various solvents. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | UNIV FEDERAL MATO GROSSO SUL, DEPT QUIMICA, AV SENADOR FILINTO MULLER 1555, CAMPO GRANDE, MS 79074-460, BRAZIL | en_US |
dc.relation.isversionof | 10.17807/orbital.v10i7.1157 | en_US |
dc.rights | info:eu-repo/semantics/openAccess | en_US |
dc.subject | manganese carbonyl complexes; DFT/TDDFT; frontier orbital; electronic transitions | en_US |
dc.title | Solvent Effects on Frontier Orbitals and Electronic Transitions of Manganese Carbonyl Complexes: A DFT/TDDFT Study | en_US |
dc.type | article | en_US |
dc.relation.journal | ORBITAL-THE ELECTRONIC JOURNAL OF CHEMISTRY | en_US |
dc.contributor.department | Ordu Üniversitesi | en_US |
dc.identifier.volume | 10 | en_US |
dc.identifier.issue | 7 | en_US |
dc.identifier.startpage | 509 | en_US |
dc.identifier.endpage | 514 | en_US |
Appears in Collections: | Kimya |
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