Linked Life Data

20520913

Source:http://linkedlifedata.com/resource/pubmed/id/20520913

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
28
pubmed:dateCreated
2010-7-8
pubmed:abstractText
Using a time-dependent density functional theory approach and taking into account bulk solvent effects, we investigate the absorption and fluorescence spectra of Nile Red. In particular, we have assessed both the planar and twisted intramolecular charge transfer mechanism by using a panel of exchange correlation functionals including both global and range-separated hybrids, refined solvent models and the simulation of vibronic couplings. It turned out that the appropriate choice of the functional is of prime importance to obtain, not only quantitatively accurate values, but also qualitatively correct evolution of the spectral features with respect to the dihedral angles of the amino group. At the light of this study, the interpretation of the experimental data is critically re-examined and compared to typical dual-fluorescent molecules.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Jul
pubmed:issn
1463-9084
pubmed:author
pubmed:issnType
Electronic
pubmed:day
28
pubmed:volume
12
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
8016-23
pubmed:year
2010
pubmed:articleTitle
Planar vs. twisted intramolecular charge transfer mechanism in Nile Red: new hints from theory.
pubmed:affiliation
Scuola Normale Superiore di Pisa, Piazza dei Cavalieri 7, 56100 Pisa, Italy.
pubmed:publicationType
Journal Article