Dissecting conjugation and electronic effects on the linear and non-linear optical properties of rhenium(I) carbonyl complexes.

ABSTRACT: Herein, we report a theoretical and experimental analysis of the conjugation and electronic effects on the one-photon (1PA) and two-photon absorption (2PA) properties of a series of Re(I) carbonyl complexes with terpyridine-based ligands. An excellent agreement was obtained between the calculated and experimental 2PA spectra of the κ²N-terpyridine tricarbonyl complexes (1a-b), with 2PA cross sections reaching up to ca. 40 GM in DMF. By stepwise lowering the conjugation length in the terpy ligand and changing the local symmetry around the metal centre, we show that conjugation and delocalisation play a major role in increasing 2PA cross sections, and that the character of the excited states does not directly enhance the non-linear properties of these complexe

SUBMITTER: Fernandez-Teran RJ 

PROVIDER: S-EPMC9682488 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature