In the quest for a stable triplet state in small polyaromatic hydrocarbons: an in silico tool for rational design and prediction
Autor: | Sumanta K Ghosh, Debashree Ghosh, Madhumita Rano |
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Rok vydání: | 2019 |
Předmět: | |
Zdroj: | Chemical Science. 10:9270-9276 |
ISSN: | 2041-6539 2041-6520 |
Popis: | 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. |
Databáze: | OpenAIRE |
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