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
Rok vydání:	2019
Předmět:	Physics media_common.quotation_subject In silico Rational design Spin hamiltonian Frustration General Chemistry Azulene Small molecule Molecular physics chemistry.chemical_compound chemistry Condensed Matter::Strongly Correlated Electrons Triplet state media_common Spin-½
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
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0ba10030c3520b80bfabe829b5a0f95d https://doi.org/10.1039/c9sc02414j Zobrazit plný text záznamu