Linked Life Data

11767841

Source:http://linkedlifedata.com/resource/pubmed/id/11767841

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
12
pubmed:dateCreated
2001-12-20
pubmed:abstractText
The ultraviolet photoelectron spectra of two tricyclic heteroaromatic compounds (2,3) that are pi-isoelectronic with anthracene (1) have been recorded and analysed making use of semi-empirical AM1 and PM3, as well as density functional theory (DFT) B3LYP calculations. In compounds 2 and 3, one peripheral benzene ring of compound 1 is substituted by a thiophene ring that is either [b]- or [c]-annellated. In compounds 2 and 3, only small shifts are found for most of the ionization potentials of pi electrons. Since the ionization energies of all occupied pi molecular orbitals of compounds 1-3 could be assigned, a direct comparison of their pi electron energy is possible. Compared with compound 1, the pi-electron system of naphtho[2,3-b]thiophene (2) is stabilized by 0.6 eV, while that of naphtho[2,3-c]thiophene (3) is destabilized by 0.2 eV. [b]-Annellation of the thiophene ring is thus favourable while [c]-annellation is unfavourable.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Oct
pubmed:issn
1386-1425
pubmed:author
pubmed:issnType
Print
pubmed:volume
57
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
2475-83
pubmed:dateRevised
2008-11-21
pubmed:meshHeading
pubmed:year
2001
pubmed:articleTitle
Structural chemistry of polycyclic heteroaromatic compounds. Part 13. Photoelectron spectra and electronic structures of tricyclic hetarenes of the anthracene type.
pubmed:affiliation
Institut für Organishe Chemie, Universität GH Essen, Germany. paul.rademacher@uni-essen.de
pubmed:publicationType
Journal Article, Comparative Study, Research Support, Non-U.S. Gov't