Ground state DFT calculations. Ground state DFT calculations were performed using the quantum chemistry package Gaussian 16, Revision C.01 (62). NDI oligomers containing 2 styrene and 2 PAM units (Table ), as well as end-functionalized NDI oligomers with 2 styrene units and 2 polycyclic aromatic groups (Table ) were considered. The input structures of NDI oligomers were inferred from the NDI-diBr crystal structure and further optimized using the Becke-3 Lee-Yong-Parr (B3LYP) correlation-exchange functional and 6-31+G(d,p) basis set.