Calculation of exchange couplings in the electronically excited state of molecular three-spin systems.

ABSTRACT: Photogenerated molecular three-spin systems, composed of a chromophore and a covalently bound stable radical, are promising candidates for applications in the field of molecular spintronics. Through excitation with light, an excited doublet state and a quartet state are generated, whereby their energy difference depends on the exchange interaction J _TR between the chromophore triplet state (T) and the stable radical (R). In order to establish design rules for new materials to be used in molecular spintronics devices, it is of great importance to gain knowledge on the magnitude of J _TR as well as the factors influencing J _TR on a molecular level. Here, we present a robust and reliable computational method to determine excited state excha

SUBMITTER: Franz M 

PROVIDER: S-EPMC9629084 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature