Ab initio study of bonding trends among cyanamidophosphates (
Ab initio calculations on the experimentally known anions [POn(NCN)4-n]3- are used to show that intramolecular forces are sufficient to determine their existence and structure. Structures are predicted for the analogous cyanamidosulphates and perchlorates. If one of the oxygens of the XO4q group is replaced by nitrogen or fluorine, further new anions are obtained. An example is NSO3(3)-. Remarkably, the NArO3- anion is predicted to have strong inner bonding and is, together with ArO4, a candidate for an argon species.
Department of Chemistry, University of Helsinki, Finland. pekka.pyykko@helsinki.fi
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Pyykko