Header menu link for other important links
Molecular orbital calculations on polythiophenes containing heterocyclic substituents: Effect of structure on electronic transitions
, R. Parthasarathi, V. Subramanian, N. Somanathan
Published in American Chemical Society
Volume: 110
Issue: 29
Pages: 14078 - 14086
Molecular orbital calculations have been performed on thiophene oligomers bearing heterocyclic substituents at the third position in order to understand the interplay of effects such as the nature of substituent, skeletal substitution pattern, heteroatom identity, etc. on electronic transitions. The geometry optimization was carried out using the semiempirical AMI method, and the electronic transitions predicted for the oligomers were extrapolated for polymers using an oligomeric approach. The experimentally determined optical transitions were found to follow the predicted trend of electronic transitions of monomers and polymers. © 2006 American Chemical Society.
About the journal
JournalData powered by TypesetJournal of Physical Chemistry B
PublisherData powered by TypesetAmerican Chemical Society
Open AccessNo