Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 17(23), p. 10244-10250, 2021
DOI: 10.1039/d1cp00014d
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Ligands enhanced the AcAc triple bond
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Abstract
High level relativistic quantum chemical methods are used to predict a type of zero valence Ac≡Ac triple bonded compounds including H3AsAcAcAsH3, H3PAcAcPH3 and OCAcAcCO. H3AsAcAcAsH3 has been found to have the shortest Ac≡Ac bond length of 3.012 Å reported so far.