Abstract
Diradical and low-lying first triplet excited-state energy E(T1) are served as important elements toward tuning singlet fission (SF) efficiency, necessitating a rational and precise design strategy toward their fabrication. Herein, the tunable current density vectors (CDV) strategy is utilized to identify a series of tunable diradicaloid SF switches between dihydro-tetraaza-acenes isomers. Theoretical calculations indicate that the independent local diatropic CDV (ILD-CDV) on the S0-state and T1-state is the origin of the radical site and transition defect, respectively. Importantly, the diradical parameter y0 related to ground state is adjusted by tuning the discontinuous diatropic CDV on zigzag edge of the sandwiched rings, while low-lying first triplet excited-state energy E(T1) depends on the primary charge-transfer related to delocalized CDV region. Our ultimate goal is to emphasize the CDV analysis method that rationalizes the radical and S0→T1 transition site, which provides new application perspectives for precise designing new material in organic electronics.
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