ArticleACS organic & inorganic Au2024
Theoretical Photoelectron Spectroscopy of Metal-Metal Quintuple Bonds: Relativity-Driven Reordering of Frontier Orbitals.
Article in ACS organic & inorganic Au, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
A recent reinvestigation of the gas-phase photoelectron spectra of Group 6 metal-metal quadruple-bonded complexes with scalar-relativistic DFT calculations showed that common exchange-correlation functionals reproduce the lowest ionization potentials in a semiquantitative manner. The finding encouraged us to undertake a DFT study of metal-metal quintuple bonds in a set of bisamidinato complexes with the formula M
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