A Stable, Crystalline Beryllium Radical Cation.

Guocang Wang Jacob E Walley Diane A Dickie Sudip Pan Gernot Frenking Robert J Gilliard

Published in: Journal of the American Chemical Society (2020)

The alkaline-earth elements (Be, Mg, Ca, Sr, and Ba) strongly favor the formation of diamagnetic compounds in the +2 oxidation state. Herein we report a paramagnetic beryllium radical cation, [(CAAC)2Be]+• (2) [CAAC = cyclic (alkyl)(amino)carbene], prepared by oxidation of a zero-valent beryllium complex with 2,2,6,6-tetramethylpiperidin-1-oxyl (TEMPO). Compound 2 was characterized by EPR spectroscopy, elemental analysis, X-ray crystallography, and DFT calculations. Notably, the isolation of 2 represents the first s-block charged radical and the first crystalline beryllium radical.

Keyphrases

ionic liquid
density functional theory
room temperature
hydrogen peroxide
molecular dynamics
molecular dynamics simulations
molecular docking
nitric oxide
mass spectrometry
dual energy