Abstract
The electronic structures of monomers, oligomers and polymers of poly(p-phenylenevinylene) (PPV) derivatives are calculated and analysed based on density functional theory (DFT) methods. The influences of different substituent groups on the band gaps are discussed. Strong relationships are found between band-gap and bond length alternation (BLA) of polymers, and between band-gap and Wiberg bond index (WBI). Analysis of nuclear independent chemical shift (NICS) reveals that oligomers with similar energy gaps have close values of NICS.
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