Design of Small Intramolecular Singlet Fission Chromophores:
An Azaborine Candidate and General Small Size Effects
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Abstract
We
report the first attempt to design small <i>intra</i>molecular
singlet fission chromophores, with the aid of quantum chemistry
and explicitly simulating the time evolution of state populations
using quantum dynamics method. We start with three previously proposed
azaborine-substituted <i>inter</i>molecular singlet fission
chromophores. Through analyzing their frontier orbital amplitudes,
we select a BN-substituted azulene as the building block. Covalently
connecting two such monomers and tuning their relative configuration,
we examine three dimers. One dimer is found to be an eminent candidate:
the triplet-pair state is quickly formed within 1 ps, and the two
triplets are ready to be disentangled. We elucidate the general small
size effects in intramolecular singlet fission and focus on specific
aspects which should be taken care of when manipulating the fission
rate through steric hindrance