A New Combined Computational and Experimental Approach to Characterize Photoactive Conjugated 3D Polymers.

ABSTRACT: A tractable new computational protocol is proposed to elucidate oligomeric-scale detail from experimental spectra, providing insight into the local and longer-range electronic and molecular structures of amorphous materials. The protocol uses an in-house code Ambuild to grow kinetically-controlled representative oligomeric clusters of an amorphous polymeric material. Generating many clusters, the statistical prevalence of different structural motifs is identified, and used to develop a 'subset' of structures that capture a broad range of important morphologies. Subsequent electronic structure calculations allow the prediction of IR, NMR, and UV-vis spectra of the bulk materials, providing significant insight into oligomeric scale topologies and helping develop structure-property relationsh

SUBMITTER: Mollart C 

PROVIDER: S-EPMC11878256 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature