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ChemRxiv Donor and Acceptor Units in Cycloparaphenylenes.pdf (1.06 MB)

Effect of Curvature and Placement of Donor and Acceptor Units in Cycloparaphenylenes: A Computational Study

preprint
submitted on 17.07.2020 and posted on 17.07.2020 by Terri Lovell, Kaylin Fosnacht, Curtis Colwell, Ramesh Jasti
Cycloparaphenylenes have promise as novel fluorescent materials. However, shifting their fluorescence beyond 510 nm is difficult. Herein, we computationally explore the effect on CPP photophysical properties of incorporating electron accepting and electron donating units at the CAM-B3LYP/6-311G** level. We demonstrate that incorporation of donor and acceptor units may shift the CPP fluorescence as far as 1193 nm. This computational work directs the synthesis of bright red-emitting CPPs. Furthermore, the nanohoop architecture allows for interrogation of strain effects on common conjugated polymer donor and acceptor units. Strain results in a bathochromic shift versus linear variants, demonstrating the value of using strain to push the limits of low band gap materials.

History

Email Address of Submitting Author

terril@uoregon.edu

Institution

University of Oregon

Country

United States

ORCID For Submitting Author

0000-0003-1722-584X

Declaration of Conflict of Interest

There are no conflicts to declare.

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