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Issue 40, 2019
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In the quest for a stable triplet state in small polyaromatic hydrocarbons: an in silico tool for rational design and prediction

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Abstract

Combining the roles of spin frustration and geometry of odd and even numbered rings in polyaromatic hydrocarbons (PAHs), we design small molecules that show exceedingly small singlet-triplet gaps and stable triplet ground states. Furthermore, a computationally efficient protocol with a model spin Hamiltonian is shown to be capable of qualitative agreement with respect to high level multireference calculations and therefore, can be used for fast molecular discovery and screening.

Graphical abstract: In the quest for a stable triplet state in small polyaromatic hydrocarbons: an in silico tool for rational design and prediction

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Publication details

The article was received on 17 May 2019, accepted on 15 Aug 2019 and first published on 19 Aug 2019


Article type: Edge Article
DOI: 10.1039/C9SC02414J
Chem. Sci., 2019,10, 9270-9276
  • Open access: Creative Commons BY-NC license
    All publication charges for this article have been paid for by the Royal Society of Chemistry

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    In the quest for a stable triplet state in small polyaromatic hydrocarbons: an in silico tool for rational design and prediction

    M. Rano, S. K. Ghosh and D. Ghosh, Chem. Sci., 2019, 10, 9270
    DOI: 10.1039/C9SC02414J

    This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material and it is not used for commercial purposes.

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