Linked Life Data

17639501

Source:http://linkedlifedata.com/resource/pubmed/id/17639501

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
3
pubmed:dateCreated
2007-12-26
pubmed:abstractText
The influence of methyl or phenyl substitution in beta-position of dioxygenated terthiophene and diphenylthiophene on the optical properties is investigated by first-principles calculations. We compare the approximated singles and doubles coupled cluster (CC2) approach with time-dependent density functional theory methods. CC2 reproduces experimental excitation energies with an accuracy of 0.1 eV. We find that the different substituents modify the inter-ring torsional angle which in turn strongly influences the excitation energies. The steric contribution to the excitation energies have been separated from the total substituent effects.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Feb
pubmed:issn
1096-987X
pubmed:author
pubmed:copyrightInfo
(c) 2007 Wiley Periodicals, Inc.
pubmed:issnType
Electronic
pubmed:volume
29
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
451-7
pubmed:meshHeading
pubmed:year
2008
pubmed:articleTitle
Torsional effects on excitation energies of thiophene derivatives induced by beta-substituents: comparison between time-dependent density functional theory and approximated coupled cluster approaches.
pubmed:affiliation
National Nanotechnology Laboratory of INFM, Distretto Tecnologico ISUFI, Università degli Studi di Lecce, Via per Arnesano, I-73100 Lecce, Italy. mpiacenza@web.de
pubmed:publicationType
Journal Article, Comparative Study, Research Support, Non-U.S. Gov't