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Oxidation of nonmetallic singlet molecules by oxygen has its own share of intricacies. Herein, by means of DFT and ab initio techniques, mechanistic details of the aerial oxidation of an N‐heterocyclic carbene (NHC) stabilized diphosphorus complex are revealed. This particular oxidation process is known to produce an unexpected P−P bond containing diphosphorus tetroxide complex, instead of the more...
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