Study of Electronic Transition of Complex Fe (III), Ni (II) and Zn (II)-1.10-Phenanthroline: Modelling and UV-Vis Spectra Analysis
Geometric modeling and geometric optimization of Fe (III)-1.10-Phenantroline (Fe-Phen), Ni (II)-1.10-Phenantroline (Ni-Phen) and Zn (II)-1.10-Phenantroline (Zn-Phen) compounds have been carried out computing using the semi-empirical method of PM3. The spectral measurements and the study of complex e...
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| Format: | Article |
| Language: | English |
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Turkish Chemical Society
2020-02-01
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| Series: | Journal of the Turkish Chemical Society, Section A: Chemistry |
| Subjects: | |
| Online Access: | https://dergipark.org.tr/en/pub/jotcsa/issue/49279/589848 |
| _version_ | 1797916163328442368 |
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| author | Khusna ARİF RAKHMAN Zulkifl ZAM ZAM Sudir UMAR Muhammad İkhlas ABDJAN |
| author_facet | Khusna ARİF RAKHMAN Zulkifl ZAM ZAM Sudir UMAR Muhammad İkhlas ABDJAN |
| author_sort | Khusna ARİF RAKHMAN |
| collection | DOAJ |
| description | Geometric modeling and geometric optimization of Fe (III)-1.10-Phenantroline (Fe-Phen), Ni (II)-1.10-Phenantroline (Ni-Phen) and Zn (II)-1.10-Phenantroline (Zn-Phen) compounds have been carried out computing using the semi-empirical method of PM3. The spectral measurements and the study of complex electronic compositions using the UV-Vis spectrophotometer and simulation of ZINDO/s (Zerner's Neglect of Differential Overlap) calculations. The optimum result of the geometry of complex molecule found there is a change of charge in each complex with stable energy. The UV-Vis spectra measurements showed λmax in the Fe-Phen complex: 315.50 nm, Ni-Phen complex: 325.00 nm and Zn-Phen complex: 315.00 nm. The electronic transition occurring at these three complexes shows the transition characteristics of electrons at the level of the molecular orbitals π to π* and the degree of the molecular orbitals n to π⃰. Electron transition energy in complex orbital molecules can be observed in the energy changes of each molecular orbitals. |
| first_indexed | 2024-04-10T12:52:57Z |
| format | Article |
| id | doaj.art-885297a87b244aa3a477a3987d67ed5d |
| institution | Directory Open Access Journal |
| issn | 2149-0120 |
| language | English |
| last_indexed | 2024-04-10T12:52:57Z |
| publishDate | 2020-02-01 |
| publisher | Turkish Chemical Society |
| record_format | Article |
| series | Journal of the Turkish Chemical Society, Section A: Chemistry |
| spelling | doaj.art-885297a87b244aa3a477a3987d67ed5d2023-02-15T16:13:39ZengTurkish Chemical SocietyJournal of the Turkish Chemical Society, Section A: Chemistry2149-01202020-02-0171155168https://doi.org/10.18596/jotcsa.589848Study of Electronic Transition of Complex Fe (III), Ni (II) and Zn (II)-1.10-Phenanthroline: Modelling and UV-Vis Spectra AnalysisKhusna ARİF RAKHMAN0https://orcid.org/0000-0003-4231-7762Zulkifl ZAM ZAM1Sudir UMAR2https://orcid.org/0000-0002-0046-0520Muhammad İkhlas ABDJAN3https://orcid.org/0000-0003-0783-5791Khairun UniversityKhairun UniversityKhairun UniversityKhairun UniversityGeometric modeling and geometric optimization of Fe (III)-1.10-Phenantroline (Fe-Phen), Ni (II)-1.10-Phenantroline (Ni-Phen) and Zn (II)-1.10-Phenantroline (Zn-Phen) compounds have been carried out computing using the semi-empirical method of PM3. The spectral measurements and the study of complex electronic compositions using the UV-Vis spectrophotometer and simulation of ZINDO/s (Zerner's Neglect of Differential Overlap) calculations. The optimum result of the geometry of complex molecule found there is a change of charge in each complex with stable energy. The UV-Vis spectra measurements showed λmax in the Fe-Phen complex: 315.50 nm, Ni-Phen complex: 325.00 nm and Zn-Phen complex: 315.00 nm. The electronic transition occurring at these three complexes shows the transition characteristics of electrons at the level of the molecular orbitals π to π* and the degree of the molecular orbitals n to π⃰. Electron transition energy in complex orbital molecules can be observed in the energy changes of each molecular orbitals.https://dergipark.org.tr/en/pub/jotcsa/issue/49279/5898481.0-phenantrolinecomplex ionsemi-empirical methodzindo/s |
| spellingShingle | Khusna ARİF RAKHMAN Zulkifl ZAM ZAM Sudir UMAR Muhammad İkhlas ABDJAN Study of Electronic Transition of Complex Fe (III), Ni (II) and Zn (II)-1.10-Phenanthroline: Modelling and UV-Vis Spectra Analysis Journal of the Turkish Chemical Society, Section A: Chemistry 1.0-phenantroline complex ion semi-empirical method zindo/s |
| title | Study of Electronic Transition of Complex Fe (III), Ni (II) and Zn (II)-1.10-Phenanthroline: Modelling and UV-Vis Spectra Analysis |
| title_full | Study of Electronic Transition of Complex Fe (III), Ni (II) and Zn (II)-1.10-Phenanthroline: Modelling and UV-Vis Spectra Analysis |
| title_fullStr | Study of Electronic Transition of Complex Fe (III), Ni (II) and Zn (II)-1.10-Phenanthroline: Modelling and UV-Vis Spectra Analysis |
| title_full_unstemmed | Study of Electronic Transition of Complex Fe (III), Ni (II) and Zn (II)-1.10-Phenanthroline: Modelling and UV-Vis Spectra Analysis |
| title_short | Study of Electronic Transition of Complex Fe (III), Ni (II) and Zn (II)-1.10-Phenanthroline: Modelling and UV-Vis Spectra Analysis |
| title_sort | study of electronic transition of complex fe iii ni ii and zn ii 1 10 phenanthroline modelling and uv vis spectra analysis |
| topic | 1.0-phenantroline complex ion semi-empirical method zindo/s |
| url | https://dergipark.org.tr/en/pub/jotcsa/issue/49279/589848 |
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