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- W2013509330 abstract "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." @default.
- W2013509330 created "2016-06-24" @default.
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- W2013509330 date "2000-12-01" @default.
- W2013509330 modified "2023-10-18" @default.
- W2013509330 title "Electronic interactions in metal complexed photoconducting polymers: a ZINDO study" @default.
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- W2013509330 doi "https://doi.org/10.1016/s0009-2614(00)01190-8" @default.
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