Lowest Energy Conformers Dataset for Radical Polymer Design

This dataset contains the xyz coordinates of the lowest energy conformers (within a 6 kcal/mol energy window) for radical polymer systems, generated using the Conformer-Rotamer Ensemble Sampling Tool (CREST). The dataset covers four distinct backbones, four different radicals, and three types of spacers or non-spacers, resulting in a comprehensive exploration of conformational space.

Each file in the dataset follows the naming convention: "Backbone+Spacer+Radical_InitialConfigs". The backbone abbreviations are as follows:

PE: polyethylene
PEO: poly(ethylene oxide)
PMMA: poly(methyl methacrylate)
PDMS: polydimethylsiloxane

The spacer names are:

Butyl
OEG: ethylene glycol
Phenyl

The radical names are:

T: TEMPO
Phe: phenoxyl
P: PTIO
V: verdazyl

Conformational sampling was performed separately for all six unique cis and trans initial configurations of the four-unit systems (named as 1111, 1112, 1122, 1211, 1212, 1221).

This polymer database has been generated in conjunction with the research manuscript titled "Bridging the Monomer to Polymer Gap in Radical Polymer Design."