Effects of Formate Binding to a Bipyridine-Based Cobalt-4N Complex

J Phys Chem A. 2021 Aug 26;125(33):7297-7302. doi: 10.1021/acs.jpca.1c06037. Epub 2021 Aug 16.

Abstract

We report the vibrational spectrum of a metal-organic complex consisting of a Co center surrounded by two bipyridine-based ligands and explore the change of the spectrum upon addition of a formate ligand to the complex. We assign the spectra using density functional theory. The infrared response encodes the binding motif of the formate to the metal, and the calculated charge distributions highlight the ability of the organic ligand framework to act as charge reservoirs modulating the redox properties of the metal center.