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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.
Acknowledgement
This work was supported by Natural Science Foundation of Chongqing Municipal Commission of Education (Grant No. KJ071302).