Electronic interactions in metal complexed photoconducting polymers: A ZINDO study

Eric S. Manas, Lin X. Chen*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

18 Scopus citations


Semi-empirical (INDO/s) calculations have been conducted on molecular fragments with zero to three phenylenevinylene (PV) units attached to 4 and 4 positions of a 2,2-bipyridine (bpy) group, with and without chelated metal ions, mimicking metal-free and metal-chelated photoconducting polymers 1 and 2 [Chen et al., J. Phys. Chem. B 104 (2000) 1950]. The calculations suggest that: (1) a global lowering of the molecular orbital energy levels due to metal-chelation is responsible for the observed red-shift in the lowest energy transitions; and (2) metal chelation attenuates π-electron delocalization. The relevance of these effects to photoluminescence of metal-chelated polymers is also discussed.

Original languageEnglish (US)
Pages (from-to)299-307
Number of pages9
JournalChemical Physics Letters
Issue number2-4
StatePublished - Dec 1 2000

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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