The electronic and geometric structures of some novel hypothetical donor-acceptor polymers containing alternating electron-donating group X (X = CF2, SiF2, or GeF2) and electron-accepting group Y (Y = >C=CH2, >C=O, >C=CF2 or >C=C(CN)2) obtained on the basis of the one-dimensional tight-binding self-consistent field-crystal orbital (SCF-CO) method at the MNDO-AM1 level of approximation are reported. Polymers derived from X = CF2, SiF2 or GeF2 and Y = >C=C(CN)2 are predicted to have stable quinoid-like electronic structures with bandgap values of less than 1 eV. All other polymers are found to have benzenoid-like electronic structures. The smaller bandgap values of the quinoid-like polymers in contrast to the benzenoid-like polymers are rationalized on the basis of their π-bond order data and the patterns of their frontier orbitals.
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Physical and Theoretical Chemistry