Effect of principal and secondary ligands on the electronic structures and spectra of a series of ruthenium(II) complexes
A DFT(density functional theory)/TDDFT(time-dependent density functional theory) investigation is performed to study the ground-state geometries, electronic structures, and absorption spectra of twelve ruthenium(II) thiosemicarbazone complexes [Ru(CO)(C)(Ln)], where Ln=derivatives of dibasi...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Serbian Chemical Society
2016-01-01
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| Series: | Journal of the Serbian Chemical Society |
| Subjects: | |
| Online Access: | http://www.doiserbia.nb.rs/img/doi/0352-5139/2016/0352-51391600031Z.pdf |
| _version_ | 1811277379616636928 |
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| author | Zhang Yanli Li Jieqiong Wang Li |
| author_facet | Zhang Yanli Li Jieqiong Wang Li |
| author_sort | Zhang Yanli |
| collection | DOAJ |
| description | A DFT(density functional theory)/TDDFT(time-dependent density functional
theory) investigation is performed to study the ground-state geometries,
electronic structures, and absorption spectra of twelve ruthenium(II)
thiosemicarbazone complexes [Ru(CO)(C)(Ln)], where Ln=derivatives of dibasic
tetradentate Schiff-base ligand and X=AsPh3/PPh3/Py. The ground-state
geometries are optimized at the B3LYP/6-31G(d)-LANL2DZ level, and the spectra
are simulated by means of TD-B3LYP/6-31G(d)-LANL2DZ method on the basis of
the optimized geometries. The influence of principal and secondary ligands
(Ln and X) on transition characters and absorption peak positions is
evaluated. |
| first_indexed | 2024-04-13T00:15:41Z |
| format | Article |
| id | doaj.art-47f0ea9355a5467489f4f05ba46a7c4a |
| institution | Directory Open Access Journal |
| issn | 0352-5139 1820-7421 |
| language | English |
| last_indexed | 2024-04-13T00:15:41Z |
| publishDate | 2016-01-01 |
| publisher | Serbian Chemical Society |
| record_format | Article |
| series | Journal of the Serbian Chemical Society |
| spelling | doaj.art-47f0ea9355a5467489f4f05ba46a7c4a2022-12-22T03:10:57ZengSerbian Chemical SocietyJournal of the Serbian Chemical Society0352-51391820-74212016-01-0181552153910.2298/JSC151029031Z0352-51391600031ZEffect of principal and secondary ligands on the electronic structures and spectra of a series of ruthenium(II) complexesZhang Yanli0Li Jieqiong1Wang Li2Zhongyuan University of Technology, School of Materials and Chemical Engineering, Zhongyuan, P.R. ChinaHenan University, College of Chemistry and Chemical Engineering, Institute of Environmental and Analytical Sciences, Kaifeng, Henan, P.R. ChinaHenan University, College of Chemistry and Chemical Engineering, Institute of Environmental and Analytical Sciences, Kaifeng, Henan, P.R. ChinaA DFT(density functional theory)/TDDFT(time-dependent density functional theory) investigation is performed to study the ground-state geometries, electronic structures, and absorption spectra of twelve ruthenium(II) thiosemicarbazone complexes [Ru(CO)(C)(Ln)], where Ln=derivatives of dibasic tetradentate Schiff-base ligand and X=AsPh3/PPh3/Py. The ground-state geometries are optimized at the B3LYP/6-31G(d)-LANL2DZ level, and the spectra are simulated by means of TD-B3LYP/6-31G(d)-LANL2DZ method on the basis of the optimized geometries. The influence of principal and secondary ligands (Ln and X) on transition characters and absorption peak positions is evaluated.http://www.doiserbia.nb.rs/img/doi/0352-5139/2016/0352-51391600031Z.pdfspectroscopyRu(II) complexesthiosemicarbazonetetradentate |
| spellingShingle | Zhang Yanli Li Jieqiong Wang Li Effect of principal and secondary ligands on the electronic structures and spectra of a series of ruthenium(II) complexes Journal of the Serbian Chemical Society spectroscopy Ru(II) complexes thiosemicarbazone tetradentate |
| title | Effect of principal and secondary ligands on the electronic structures and spectra of a series of ruthenium(II) complexes |
| title_full | Effect of principal and secondary ligands on the electronic structures and spectra of a series of ruthenium(II) complexes |
| title_fullStr | Effect of principal and secondary ligands on the electronic structures and spectra of a series of ruthenium(II) complexes |
| title_full_unstemmed | Effect of principal and secondary ligands on the electronic structures and spectra of a series of ruthenium(II) complexes |
| title_short | Effect of principal and secondary ligands on the electronic structures and spectra of a series of ruthenium(II) complexes |
| title_sort | effect of principal and secondary ligands on the electronic structures and spectra of a series of ruthenium ii complexes |
| topic | spectroscopy Ru(II) complexes thiosemicarbazone tetradentate |
| url | http://www.doiserbia.nb.rs/img/doi/0352-5139/2016/0352-51391600031Z.pdf |
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