Fig. 4.

Computational simulations of the PZn_n electron polarons. (A) Comparison of electron polaron spatial delocalization for PZn₇ and conjugated polymers poly(3-decyl)thiophene (P3DT) and poly(9,9’-dioctyl)fluorene (PDOF). For PZn₇, the SOMO is depicted as a 0.007 isodensity surface to illustrate the extent of the anion radical state; the spin density population is broken down into percentages that can be assigned to internal C atoms (no bonds to H), N atoms, and Zn atoms. (B) Energy level diagrams for neutral and n-doped PZn₇, with vertical arrows depicting one-electron configurations that contribute to the principal NIR transitions P₁ (black, alpha spin) and P₂ (blue, beta spin) predicted for [PZn₇]^−• by TDDFT calculations.