effect of principal and secondary ligands on the electronic structures and spectra of a series of ruthenium(ii) complexes
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ID: 214233
2016
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Abstract
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.
| Reference Key |
yanli2016journaleffect
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|---|---|
| Authors | ;Zhang Yanli;Li Jieqiong;Wang Li |
| Journal | meditsinskaia radiologiia |
| Year | 2016 |
| DOI |
10.2298/JSC151029031Z
|
| URL | |
| Keywords |
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