Sequence Matters: Determining the Sequence Effect of Electronic Structure Properties in π-Conjugated Polymers

Ilana Y. Kanal, Jonathon S. Bechtel, Geoffrey R. Hutchison. “Sequence Matters: Determining the Sequence Effect of Electronic Structure Properties in π-Conjugated Polymers” ACS Symposium Series 2014 Vol. 1170, Chapter 25, pp 379–393. Online.

Conjugated organic polymers offer a highly tailorable set of optical and electronic properties and show promise for a wide range of technological applications including light-emitting devices and solar cells. A key challenge is to tune the HOMO and LUMO energies and the HOMO-LUMO gap for particular applications. Sequence control of monomer order offers the ability to alter these optoelectronic properties, rather than synthesis of complex monomers. A set of over 4,000 sequenced hexamers is studied using stastical data mining of semiempirical quantum chemical calculations and compared to simple particle-in-a-box and Hückel models. The results suggest that conjugated polymers can be effectively tuned by sequence and block-length control in addition to monomer design.