The Electronic Structure of V2O2

  • ChemPubSoc Europe Logo
  • Author: Angewandte Chemie International Edition
  • Published Date: 02 October 2017
  • Source / Publisher: Angewandte Chemie International Edition/Wiley-VCH
  • Copyright: Wiley-VCH Verlag GmbH & Co. KGaA
thumbnail image: The Electronic Structure of V<sub>2</sub>O<sub>2</sub>

The electronic structure of the most basic four-atom V2O2 cluster is still debated—even though vanadium oxides are widely used in heterogeneously catalyzed oxidation reactions, such as sulfuric acid and maleic anhydride syntheses.


Hans-Jörg Himmel and Olaf Hübner, University of Heidelberg, Germany, have found evidence of a strong V–V bond in the V2O2 molecule using infrared spectroscopy and quantum chemical calculations. To prevent aggregation of vanadium oxide clusters, the researchers co-deposited vanadium and isotopically labeled mixtures of O2 in a matrix of solid neon.


Vibrational and electronic excitation spectra were recorded for the matrix-isolated clusters and compared to predicted spectra obtained from ab initio multireference calculations. The team performed a natural bond orbital (NBO) analysis, which revealed a 1.74 V–V bond order (i.e., somewhere between a single and a double bond). They also constructed an atoms in molecules (AIM) model of electron density, which indicated a bond between vanadium atoms.


 

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