Understanding the electronic pi-system of 2D covalent organic frameworks with Wannier functions.

ABSTRACT: We investigate a family of hexagonal 2D covalent organic frameworks (COFs) with phenyl and biphenyl spacer units and different chemical linker species. Chemical trends are elucidated and attributed to microscopic properties of the [Formula: see text]-electron-system spanned by atomic [Formula: see text]-orbitals. We systematically investigate the electronic structure, delocalization of electronic states, effects of disorder, bond torsion, and doping, and correlate these with variable [Formula: see text]-conjugation and nucleus-independent chemical shift (NICS) aromaticity. Molecular orbitals are obtained from maximally localized Wannier functions that have [Formula: see text]- and [Formula: see text]-character, forming distinct [Formula: see text]- and [Formula: see text]-bands for all val

SUBMITTER: Merkel K 

PROVIDER: S-EPMC9886956 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature