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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

preprint
submitted on 17.05.2019 and posted on 17.05.2019 by Madhumita Rano, Sumanta K Ghosh, Debashree Ghosh
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.

History

Email Address of Submitting Author

debashree.ghosh@gmail.com

Institution

Indian Association for the Cultivation of Science

Country

India

ORCID For Submitting Author

0000-0003-0726-7878

Declaration of Conflict of Interest

None

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