Carbene derived diradicaloids - building blocks for singlet fission?

ABSTRACT: Organic singlet diradicaloids promise application in non-linear optics, electronic devices and singlet fission. The stabilization of carbon allotropes/cumulenes (C₁, C₂, C₄) by carbenes has been equally an area of high activity. Combining these fields, we showed recently that carbene scaffolds allow as well for the design of diradicaloids. Herein, we report a comprehensive computational investigation (CASSCF/NEVPT2; fractional occupation DFT) on the electronic properties of carbene-bridge-carbene type diradicaloids. We delineate how to adjust the properties of these ensembles through the choice of carbene and bridge and show that already a short C₂ bridge results in remarkable diradicaloid character. The choice of the carbene separately tunes the

SUBMITTER: Messelberger J 

PROVIDER: S-EPMC6053972 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature