Fig. 4: Spin density distribution and g-factor of BAI-based polymers at room temperature.
From: Halogenated-edge polymeric semiconductor for efficient spin transport
a Spin density distribution of PBAI-V (top), P2ClBAI-V (middle) and PFClBAI-V (bottom) (where n = 6). The DFT calculations were performed at the CAM-B3LYP/6-31 G* level. The colors of the atoms: gray for C, red for O, blue for N, yellow for S, white for H, pink for F, and green for Cl. b Derivative electron paramagnetic resonance (EPR) spectra of PBAI-V (green line), P2ClBAI-V (tan line), and PFClBAI-V (blue line) at room temperature.
