Structural and Photophysical Properties of Various Polypyridyl Ligands: A Combined Experimental and Computational Study.

ABSTRACT: Covalent triazine frameworks (CTFs) with polypyridyl ligands are very promising supports to anchor photocatalytic complexes. Herein, we investigate the photophysical properties of a series of ligands which vary by the extent of the aromatic system, the nitrogen content and their topologies to aid in selecting interesting building blocks for CTFs. Interestingly, some linkers have a rotational degree of freedom, allowing both a trans and cis structure, where only the latter allows anchoring. Therefore, the influence of the dihedral angle on the UV-Vis spectrum is studied. The photophysical properties are investigated by a combined computational and experimental study. Theoretically, both static and molecular dynamics simulations are performed to deduce ground- and excited state properties ba

SUBMITTER: De Bruecker L 

PROVIDER: S-EPMC7756581 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature