Fig. 4: Magnetic property characterization and DFT calculation.
From: High-mobility semiconducting polymers with different spin ground states
a Room temperature EPR signals of the polymers in the solid state; b variable temperature EPR of p(TDPP-BBT) in the solid state; c the half field line of p(TDPP-BBT) in the solid state: |Δms| = 2 signal (g factor = 3.9981, the theoretical value: g = 4.0046); d temperature-dependent EPR of p(TDPP-BBT) in 1 × 10−3 M o-xylene and e the corresponding Bleaney-Bowers equation fitting result; f temperature-dependent magnetic susceptibility from 2 K to 300 K. Solid squares are data, solid lines are linear fitting lines. g spin density distribution of the triplet states of the oligomers (n = 6) of p(TDPP-BT) (top), p(TDPP-TQ) (middle), p(TDPP-BBT) (bottom). DFT calculations were performed at the UB3LYP/6-31 G** level. Atoms’ colors: gray for C, red for O, blue for N, yellow for S, and white for H.
