Issue 40, 2019

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

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

Supplementary files

Article information

Article type
Edge Article
Submitted
17 mei 2019
Accepted
15 aug 2019
First published
19 aug 2019
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY-NC license

Chem. Sci., 2019,10, 9270-9276

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

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