Abstract
Extrapolation of HOMO-LUMO gaps for π-conjugated oligomers at the B3LYP/6-31G(d) level of theory predict accurately (within 0.1-0.2 eV) the band gaps of conjugated polymers only when long (at least 20-mer) π-conjugated oligomers are used for the extrapolation.
Original language | English |
---|---|
Pages (from-to) | 5243-5246 |
Number of pages | 4 |
Journal | Organic Letters |
Volume | 8 |
Issue number | 23 |
DOIs | |
Publication status | Published - Nov 9 2006 |
ASJC Scopus subject areas
- Biochemistry
- Physical and Theoretical Chemistry
- Organic Chemistry