Scrutinizing formally Ni <sup>IV</sup> centers through the lenses of core spectroscopy, molecular orbital theory, and valence bond theory
Ida M. DiMucci, Charles J. Titus, Dennis Nordlund, James R. Bour, Eugene Chong, Dylan P. Grigas, Chi‐Herng Hu, Mikhail D. Kosobokov, Caleb D. Martin, Liviu M. Mirica, Noel Nebra, David A. Vicic, Lydia L. Yorks, Sam Yruegas, Samantha N. MacMillan, Jason Shearer, Kyle M. Lancaster
Abstract
Nickel K- and L 2,3 -edge X-ray absorption spectra (XAS) are discussed for coordinated nickel centers spanning formal oxidation states from II to IV. The ensuing analysis indicates that a physical “+4” oxidation state is untenable for coordinated Ni.
Topics & Concepts
X-ray absorption spectroscopyNickelValence (chemistry)Absorption spectroscopySpectral lineOxidation stateSpectroscopyXANESChemistryCrystallographyX-ray spectroscopyAtomic physicsPhysicsCatalysisQuantum mechanicsBiochemistryOrganic chemistryMachine Learning in Materials ScienceCO2 Reduction Techniques and CatalystsCatalysis and Oxidation Reactions