Solvent Effects on Frontier Orbitals and Electronic Transitions of Manganese Carbonyl Complexes: A DFT/TDDFT Study
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...
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Universidade Federal de Mato Grosso do Sul
2018-12-01
|
| Series: | Orbital: The Electronic Journal of Chemistry |
| Subjects: | |
| Online Access: | https://periodicos.ufms.br/index.php/orbital/article/view/16024 |
| _version_ | 1828057761626193920 |
|---|---|
| author | Elvan Üstün Ali Kemal Mehel |
| author_facet | Elvan Üstün Ali Kemal Mehel |
| author_sort | Elvan Üstün |
| collection | DOAJ |
| description |
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.
DOI: http://dx.doi.org/10.17807/orbital.v10i7.1157
|
| first_indexed | 2024-04-10T21:17:24Z |
| format | Article |
| id | doaj.art-61741d2942b742b3a1acf96599594977 |
| institution | Directory Open Access Journal |
| issn | 1984-6428 |
| language | English |
| last_indexed | 2024-04-10T21:17:24Z |
| publishDate | 2018-12-01 |
| publisher | Universidade Federal de Mato Grosso do Sul |
| record_format | Article |
| series | Orbital: The Electronic Journal of Chemistry |
| spelling | doaj.art-61741d2942b742b3a1acf965995949772023-01-20T10:53:53ZengUniversidade Federal de Mato Grosso do SulOrbital: The Electronic Journal of Chemistry1984-64282018-12-01107Solvent Effects on Frontier Orbitals and Electronic Transitions of Manganese Carbonyl Complexes: A DFT/TDDFT StudyElvan Üstün0Ali Kemal Mehel1Ordu UniversityOrdu University 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. DOI: http://dx.doi.org/10.17807/orbital.v10i7.1157 https://periodicos.ufms.br/index.php/orbital/article/view/16024manganese carbonyl complexesDFT/TDDFTfrontier orbitalelectronic transitions |
| spellingShingle | Elvan Üstün Ali Kemal Mehel Solvent Effects on Frontier Orbitals and Electronic Transitions of Manganese Carbonyl Complexes: A DFT/TDDFT Study Orbital: The Electronic Journal of Chemistry manganese carbonyl complexes DFT/TDDFT frontier orbital electronic transitions |
| title | Solvent Effects on Frontier Orbitals and Electronic Transitions of Manganese Carbonyl Complexes: A DFT/TDDFT Study |
| title_full | Solvent Effects on Frontier Orbitals and Electronic Transitions of Manganese Carbonyl Complexes: A DFT/TDDFT Study |
| title_fullStr | Solvent Effects on Frontier Orbitals and Electronic Transitions of Manganese Carbonyl Complexes: A DFT/TDDFT Study |
| title_full_unstemmed | Solvent Effects on Frontier Orbitals and Electronic Transitions of Manganese Carbonyl Complexes: A DFT/TDDFT Study |
| title_short | Solvent Effects on Frontier Orbitals and Electronic Transitions of Manganese Carbonyl Complexes: A DFT/TDDFT Study |
| title_sort | solvent effects on frontier orbitals and electronic transitions of manganese carbonyl complexes a dft tddft study |
| topic | manganese carbonyl complexes DFT/TDDFT frontier orbital electronic transitions |
| url | https://periodicos.ufms.br/index.php/orbital/article/view/16024 |
| work_keys_str_mv | AT elvanustun solventeffectsonfrontierorbitalsandelectronictransitionsofmanganesecarbonylcomplexesadfttddftstudy AT alikemalmehel solventeffectsonfrontierorbitalsandelectronictransitionsofmanganesecarbonylcomplexesadfttddftstudy |