First-Principles Study of Adsorption of CH on a Fluorinated Model NiF Surface.

Electrochemical fluorination on nickel anodes, also known as the Simons' process, is an important fluorination method used on an industrial scale. Despite its success, the mechanism is still under debate. One of the proposed mechanisms involves higher valent nickel species formed on an anode acting as effective fluorinating agents.

Unravelling highly oxidized nickel centers in the anodic black film formed during the Simons process by X-ray absorption near edge structure spectroscopy.

The Simons process is an electrochemical fluorination method to prepare organofluorine compounds. Despite the wide application, the underlying mechanism is still unclear. We report the investigation of the black film formed on the surface of the anodes in aHF by an Ni K-edge X-ray absorption near edge structure (XANES) investigation.

A Validation of Cluster Modeling in the Description of Matrix Isolation Spectroscopy.

Matrix isolation is a fundamental tool for the synthesis and characterization of highly reactive novel species and investigation of unusual bonding situations. Ab initio descriptions of guest-host interactions in matrix isolation are highly demanding, as the weak interactions between guest and host can influence the former's oftentimes challenging electronic structure. In this study, the matrix effects on a single CO molecule in an argon matrix were investigated with dispersion-corrected density functional theory calculations.