Electronic interactions in metal complexed photoconducting polymers : a ZINDO study.
Semi-empirical (INDO/s) calculations have been conducted on molecular fragments with zero to three phenylenevinylene (PV) units attached to 4 and 4{prime} positions of a 2,2{prime}-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 {pi}-electron delocalization. The relevance of these effects to photoluminescence of metal-chelated polymers is also discussed.
- Research Organization:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC); National Institutes of Health (NIH)
- DOE Contract Number:
- DE-AC02-06CH11357
- OSTI ID:
- 943014
- Report Number(s):
- ANL/CHM/JA-36675; CHPLBC; TRN: US201002%%428
- Journal Information:
- Chem. Phys. Lett., Vol. 331, Issue 2-4 ; Dec. 1, 2000; ISSN 0009-2614
- Country of Publication:
- United States
- Language:
- ENGLISH
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