Quantifying the Effect of Intermonomer Improper Angles on Electron Delocalization in Conjugated Polymers.

ABSTRACT: Electron delocalization between monomers in conjugated polymers influences both the charge transport and the mechanical properties of this class of materials. While this delocalization is generally understood to be maximized by coplanar monomer arrangements that enable π-orbital overlap, the precise geometric factors controlling delocalization remain incompletely characterized. Current molecular mechanics (MM) models of conjugated polymers primarily focus on intermonomer dihedral torsion, neglecting the potential effects of out-of-plane ("improper") torsion between monomers. Here, we develop a method to isolate and quantify improper dihedral torsion effects on the electronic structure of dimer or donor-acceptor unit structures for three representative polymers: P3HT, PTB7, and PNDI-T. Quan

SUBMITTER: Ramji RS 

PROVIDER: S-EPMC12302062 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature