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Designs of Singlet Fission Chromophores with a Diazadiaborine Framework

23 April 2020, Version 1
Working Paper
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

This is a computational chemistry study in designing singlet fission chromophores based on a diazadiborine framework. Substitutions and additions are proposed to enhance diradical character of the diazadiborine so that the designed molecules satisfy the two energy criteria for singlet fission. Synthesizability of the designed molecules is discussed.

Keywords

Singlet Fission
Azaborine
Quantum Chemistry
Chromophore Design
Diradical Character

Supplementary materials

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Description
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Version History

Apr 23, 2020 Version 1

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License

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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv.12174015.v1
D O I: 10.26434/chemrxiv.12174015.v1 [opens in a new tab]

Funding

Natural Sciences and Engineering Research Council
N/A
Natural Sciences and Engineering Research Council of Canada (NSERC)
https://app.dimensions.ai/details/grant/grant.7721881 [opens in a new tab]
Canada Foundation for Innovation (CFI)
York University

Author’s competing interest statement

Not applicable

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