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Effect of curvature and placement of donor and acceptor units in cycloparaphenylenes: a computational study

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Abstract

Cycloparaphenylenes have promise as novel fluorescent materials. However, shifting their fluorescence beyond 510 nm is difficult. Herein, we computationally explore the effect of incorporating electron accepting and electron donating units on CPP photophysical properties 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.

Graphical abstract: Effect of curvature and placement of donor and acceptor units in cycloparaphenylenes: a computational study

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Article information


Submitted
18 Jul 2020
Accepted
24 Sep 2020
First published
25 Sep 2020

This article is Open Access
All publication charges for this article have been paid for by the Royal Society of Chemistry

Chem. Sci., 2020, Advance Article
Article type
Edge Article

Effect of curvature and placement of donor and acceptor units in cycloparaphenylenes: a computational study

T. C. Lovell, K. G. Fosnacht, C. E. Colwell and R. Jasti, Chem. Sci., 2020, Advance Article , DOI: 10.1039/D0SC03923C

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