Abstract
We present a detailed theoretical analysis of the geometric and electronic structure of polydicyanomethylene-cyclopentadicyclopentadiene, a polymer made by the succession of bicyclopentadiene units in which the two rings are linked by a dicyanomethylene moiety. It is shown that the small calculated bandgap, 0.16 eV, is mainly due to a strong stabilizing interaction occurring between the LUMO of the conjugated skeleton associated to the polymer and the LUMO of the electron-withdrawing group.
Original language | English (US) |
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Pages (from-to) | 637-640 |
Number of pages | 4 |
Journal | Synthetic Metals |
Volume | 69 |
Issue number | 1-3 |
DOIs | |
State | Published - Mar 1 1995 |
Externally published | Yes |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering
- Metals and Alloys
- Materials Chemistry