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The photophysical properties of cycloparaphenylene-based compounds with figure-eight configurations

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Abstract

Cyclic conjugated compounds, especially those with inflection points, have become popular in chemistry and materials science as a result of their unique structures and interesting properties. Moreover, they demonstrate great potential in the development of high-performance optoelectronic and electronic devices. Understanding their photophysical properties at the atomic/electronic level is important for not only improving their performance but also extending their applicability. In this work, we investigated the photophysical properties of a series of conjugated macrocyclic compounds, which have figure-eight shapes and two inflections, with the aid of density functional theory (DFT) and time-dependent DFT (TDDFT) calculations. The parent compound, compound 1, exhibits a π → π* electron transition, which is located at the inflection point of the benzenes. In comparison with the parent compound as well as compounds with donors or acceptors, the introduction of both a donor and acceptor greatly reduces the band gap, modulates the HOMO/LUMO distributions, and modifies the electronic transition properties (e.g. the presence of an obvious intramolecular charge transfer). On the other hand, their second-order nonlinear optical (NLO) response values, ranging from 1.992 to 11.656 × 10−30 esu, are sensitive to the attributes of the substituted groups, demonstrating that these compounds are excellent candidates for second-order NLO materials.

Graphical abstract: The photophysical properties of cycloparaphenylene-based compounds with figure-eight configurations

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Supplementary files

Article information


Submitted
26 May 2020
Accepted
20 Jun 2020
First published
22 Jun 2020

New J. Chem., 2020, Advance Article
Article type
Paper

The photophysical properties of cycloparaphenylene-based compounds with figure-eight configurations

Y. Si and G. Yang, New J. Chem., 2020, Advance Article , DOI: 10.1039/D0NJ02637A

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