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Spin density distribution of the triplet diradical state of A) mPHBC 8 and B) pPHBC 16, the numbers indicate spin densities on these positions; XY NICS(1) maps calculated for C) mPHBC 8 and D) pPHBC 16. GIAO shieldings (shown with negative values) were calculated at the B3LYP/6‐31G(d, p) level of theory 1 Å above the molecular plane.
