Linked Life Data

16471831

Source:http://linkedlifedata.com/resource/pubmed/id/16471831

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
5
pubmed:dateCreated
2006-2-13
pubmed:abstractText
Electronic absorption spectra of six porphyrin-like photosensitizers, porphyrin, chlorin, bacteriochlorin, pheophytin a, porphyrazin, and texaphyrin, have been calculated within the time-dependent DFT framework (TDDFT) in conjunction with the PBE0 hybrid functional. Energetic and orbital aspects are discussed by comparing systems together so as to assess the best molecules for photodynamic therapy applications. Excitation energies and oscillator strengths are found to be in good agreement with both experimental data and previous theoretical works. In particular, whereas significant discrepancies (0.3 eV) appear for Qx bands, results become more reliable as wavelengths decrease. To elucidate the effect of the local environment, we have taken into account solvation either with explicit water molecules interacting via hydrogen bonds with the system or with a continuum model (C-PCM). The supramolecular approach does not affect spectra, while using C-PCM improves Qx and B band values and strengthens intensities significantly. In both gaseous and aqueous phases, texaphyrin, pheophytin a, and bacteriochlorin Qx bands are found in the 600-800 nm range as expected by experimental works. These data are particularly interesting in the perspective of systematic studies of other photosensitizers and should make experimentalists' works easier.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Feb
pubmed:issn
1520-6106
pubmed:author
pubmed:issnType
Print
pubmed:day
9
pubmed:volume
110
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
2398-404
pubmed:dateRevised
2007-3-23
pubmed:meshHeading
pubmed:year
2006
pubmed:articleTitle
Spectroscopic properties of porphyrin-like photosensitizers: insights from theory.
pubmed:affiliation
Dipartimento di Chimica and Centro di Calcolo ad Alte Prestazioni per Elaborazioni Parallele e Distribuite Centro d'Eccellenza MURST-Università della Calabria, I-87030 Arcavacata di Rende, Italy.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't