Towards organic polymers with small intrinsic band gaps. II. Investigation of the electronic structure of poly(pyrenylene vinylenes)
Toussaint, J. M. ; Wudl, F. ; Brédas, J. L.
College Park, Md. : American Institute of Physics (AIP)
Published 1989
College Park, Md. : American Institute of Physics (AIP)
Published 1989
| ISSN: |
1089-7690
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| Source: |
AIP Digital Archive
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| Topics: |
Physics
Chemistry and Pharmacology
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| Notes: |
Geometry optimizations and band structure calculations are reported on two polymeric vinylene derivatives of pyrene: poly(1,6-pyrenylene vinylene) and poly(2,7-pyrenylene vinylene). The results are indicative of a dramatic sensitivity of the electronic structure on the mode of connection of the two vinylene units to the pyrene rings, in agreement with the chemist's intuition. An analysis of the atomic π orbital contributions to the one-electron wave functions shows that the HOMO–LUMO characteristics of both compounds are markedly different. The 1-6 mode of connection leads to an electronic structure similar to that of polyparaphenylene with a bandgap of 2.9 eV. The 2-7 mode of connection results in a significantly lower bandgap, around 1.7 eV, due to the stabilization of quinoid resonance structures.
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| Type of Medium: |
Electronic Resource
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| URL: |