Meso-alkynyl corroles and their cobalt(III), manganese(III) and gallium(III) complexes

Author:

Haas Michael1,Gonglach Sabrina1,Schöfberger Wolfgang1

Affiliation:

1. Institute of Organic Chemistry, Johannes Kepler University Linz, Altenberger Straße 69, 4040 Linz, Austria

Abstract

We report routes towards synthesis of novel [Formula: see text]-conjugated freebase cobalt, copper, gallium and manganese meso-alkynylcorroles. UV-vis spectra show that extensive peak broadening, red shifts, and changes in the oscillator strength of absorptions increase with the extension of [Formula: see text]-conjugation. Using density functional theory (DFT), we have carried out a first theoretical study of the electronic structure of these metallocorroles. Decreased energy gaps of about 0.3–0.4 eV between the HOMO and LUMO orbitals compared to the corresponding copper, gallium and manganese meso-5,10,15 triphenylcorrole are observed. In all cases, the HOMO energies are nearly unperturbed as the [Formula: see text]-conjugation is expanded. The contraction of the HOMO–LUMO energy gaps is attributed to the lowered LUMO energies.

Funder

Austrian Science Foundation

EFRE INTERREG IV ETC-AT-CZ program

Publisher

World Scientific Pub Co Pte Lt

Subject

General Chemistry

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