Source:http://linkedlifedata.com/resource/pubmed/id/18004827
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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
50
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| pubmed:dateCreated |
2007-12-13
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| pubmed:abstractText |
The structural and electronic properties of nine derivatives of the N3 complex (cis-[Ru(4,4'-COOH-2,2'-bpy)2(NCS)2]) have been studied, using density functional theory (DFT) at a hybrid (PBE0) level, with the aim of finding a systematic way to improve their spectral absorption in the visible region for photoelectrochemical applications. To this end, by means of time dependent-DFT (TD-DFT) calculations, excited states were investigated in solution to simulate UV-vis spectra. Several effects have been taken into account: the effect of the presence and deprotonation of the carboxylic groups as well as the variation of the chalcogen within the NCX ligand (X=S, Se, or Te). Besides the excellent agreement between theoretical and available experimental data, with regards to potential future experimental applications of the investigated complexes, from the calculations, the cis-Ru(dcbpyH2)(NCSe)2 may appear as a good candidate to enhance the response of the N3 dye to light, even if only slightly.
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| pubmed:language |
eng
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| pubmed:journal | |
| pubmed:status |
PubMed-not-MEDLINE
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| pubmed:month |
Dec
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| pubmed:issn |
1089-5639
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| pubmed:author | |
| pubmed:issnType |
Print
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| pubmed:day |
20
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| pubmed:volume |
111
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| pubmed:owner |
NLM
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| pubmed:authorsComplete |
Y
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| pubmed:pagination |
13106-11
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| pubmed:year |
2007
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| pubmed:articleTitle |
Theoretical analysis of the electronic properties of N3 derivatives.
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| pubmed:affiliation |
Laboratoire de Physico-chimie Quantique, Institut de Chimie, Université des Sciences et de la Technologie Houari Boumediene, BP 32, El-Alia, 16111 Bab-Ezzouar, Alger, Algeria.
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| pubmed:publicationType |
Journal Article
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