Data for: Stereoregular radical polymers enable selective spin transfer - computational studies (Data S1 and S2) and crystal structure of M1

Spintronics offers a promising avenue for surpassing the performance and
energy efficiency limits of conventional electronic devices. However,
existing spintronic materials, including metals and doped conjugated
polymers, face intrinsic stability and performance challenges. To address
these limitations, we employed computational methods to investigate the
electronic structure, spin transport properties, and crystallographic
order of a stereoregular radical polymer. Computational simulations in
different stereoregularities were utilized to model spin-spin
interactions, charge delocalization, and long-range order within the
polymer backbone. Crystallographic data analysis provided insights into
the molecular packing of the monomer (M1) and the role of stereochemistry
in controlling spin alignment. Our findings highlight how stereoselective
polymerization enables persistent radicals in each repeat unit to support
long-range spin transport without conventional doping. This
computationally guided approach underscores the potential of stereoregular
radical polymers as a novel platform for next-generation spintronic
devices and quantum information processing. The computational
results support the hypothesis that molecular-level alterations in polymer
stereochemistry are critical for controlling spin-spin interactions and
alignment. An additional file containing the crystal data, pre-reported
and uploaded to CCDC (Cambridge Crystallographic Data Centre) is attached
- composed by Cole C. Sorensen under the supervision of Frank A.
Leibfarth. The original works of Data S1 and S2 were composed by Andrew
Marquardt under the supervision of Brett M. Savoie.