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Zeng T, Goel P. Design of Small Intramolecular Singlet Fission Chromophores: An Azaborine Candidate and General Small Size Effects. J Phys Chem Lett. 2016;7(7):1351-8doi: 10.1021/acs.jpclett.6b00356.
Zeng, T., & Goel, P. (2016). Design of Small Intramolecular Singlet Fission Chromophores: An Azaborine Candidate and General Small Size Effects. The journal of physical chemistry letters, 7(7), 1351-8. https://doi.org/10.1021/acs.jpclett.6b00356
Zeng, Tao, and Goel, Prateek. "Design of Small Intramolecular Singlet Fission Chromophores: An Azaborine Candidate and General Small Size Effects." The journal of physical chemistry letters vol. 7,7 (2016): 1351-8. doi: https://doi.org/10.1021/acs.jpclett.6b00356
Zeng T, Goel P. Design of Small Intramolecular Singlet Fission Chromophores: An Azaborine Candidate and General Small Size Effects. J Phys Chem Lett. 2016 Apr 07;7(7):1351-8. doi: 10.1021/acs.jpclett.6b00356. Epub 2016 Mar 25. PMID: 27007577.
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J Phys Chem Lett. 2016 Apr 07;7(7):1351-8. doi: 10.1021/acs.jpclett.6b00356. Epub 2016 Mar 25.

Design of Small Intramolecular Singlet Fission Chromophores: An Azaborine Candidate and General Small Size Effects.

The journal of physical chemistry letters

Tao Zeng, Prateek Goel

Affiliations

  1. Department of Chemistry, Carleton University , Ottawa, Ontario K1S5B6, Canada.
  2. Department of Chemistry, University of Waterloo , Waterloo, Ontario N2L3G1, Canada.

PMID: 27007577 DOI: 10.1021/acs.jpclett.6b00356

Abstract

We report the first attempt to design small intramolecular singlet fission chromophores, with the aid of quantum chemistry and explicitly simulating the time evolution of state populations using quantum dynamics method. We start with three previously proposed azaborine-substituted intermolecular singlet fission chromophores. Through analyzing their frontier orbital amplitudes, we select a BN-substituted azulene as the building block. Covalently connecting two such monomers and tuning their relative configuration, we examine three dimers. One dimer is found to be an eminent candidate: the triplet-pair state is quickly formed within 1 ps, and the two triplets are ready to be disentangled. We elucidate the general small size effects in intramolecular singlet fission and focus on specific aspects which should be taken care of when manipulating the fission rate through steric hindrance.

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