Journal of the Chemical Society, Faraday Transactions
Journal of the Chemical Society, Faraday Transactions; was published from 1990 - 1998. In 1999 it merged with a number of European chemical society physical Chemistry journals to become Physical Chemistry Chemical Physics.
Paper
J. Chem. Soc., Faraday Trans., 1998, 94, 2823 - 2826, DOI: 10.1039/a803155j
Abinitio study of novel low-band-gap donor–acceptor polymers based on poly(cyclopentadienylene)
A. K. Bakhshi and Pooja Rattan
Abinitio determinations of the band structures of two novel donor–acceptor polymers, PPDCN and PPDCO, based on poly(cyclopentadienylene) (PPD) are reported. The repeat unit of these polymers is a bicyclopentadienylene unit bridged by an electron-accepting group Y (Y=/
C
O in PPDCO and /CC(CN)2 in PPDCN). Both PPDCO and PPDCN, on the basis of their geometries and 
-bond orders, are found to have benzenoid-like structures, as do the corresponding thiophene analogues poly-4H-cyclopenta-dithiophene-4-one (PCDT) and polydicyanomethylene-cyclopenta-dithiophene (PCNTh). However, the band-gap values of PPDCO and PPDCN are smaller than those of the thiophene analogues owing to the weak electronic effects of the /CH2 bridging group. The smaller band-gap values of PPDCO and PPDCN are rationalised on the basis of the patterns of their frontier orbitals.
