Linked Life Data

17373787

Source:http://linkedlifedata.com/resource/pubmed/id/17373787

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
8
pubmed:dateCreated
2007-4-9
pubmed:abstractText
By means of Delta-SCF and time-dependent density functional theory (DFT) calculations on [Ru(LL)3]2+ (LL = bpy = 2,2'-bipyridyl or bpz = 2,2' -bipyrazyl) complexes, we have found that emission of these two complexes could originate from two metal-to-ligand charge-transfer triplet states (3MLCT) that are quasi-degenerate and whose symmetries are D3 and C2. These two states are true minima. Calculated absorption and emission energies are in good agreement with experiment; the largest error is 0.14 eV, which is about the expected accuracy of the DFT calculations. For the first time, an optimized geometry for the metal-centered (MC) state is proposed for both of these complexes, and their energies are found to be almost degenerate with their corresponding 3MLCT states. These [RuII(LL)(eta1-LL)2]2+ MC states have two vacant coordination sites on the metal, so they may react readily with their environment. If these MC states are able to de-excite by luminescence, the associated transition (ca. 1 eV) is found to be quite different from those of the 3MLCT states (ca. 2 eV).
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Apr
pubmed:issn
0020-1669
pubmed:author
pubmed:issnType
Print
pubmed:day
16
pubmed:volume
46
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
3154-65
pubmed:meshHeading
pubmed:year
2007
pubmed:articleTitle
Is the 3MLCT the only photoreactive state of polypyridyl complexes?
pubmed:affiliation
Laboratoire de chimie et physique quantiques, IRSAMC, Université Paul Sabatier, Toulouse Cedex, France. fabienne.alary@irsamc.ups-tlse.fr
pubmed:publicationType
Journal Article