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.

SUBMITTER: Rano M 

PROVIDER: S-EPMC7003975 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature