title: M(CN)(2) Species (M = Be, Mg, Ca, Sr, Ba): Cyanides, Nitriles, or Neither?
abstract: The "cyanide" salts of the group 2 (alkaline earth) metals exhibit remarkable structural variations: CN(-) binds to the metals via the carbon, via the nitrogen, and via bridged arrangements. The most stable geometries of the beryllium and the magnesium salts are linear (CNBeNC and NCMgCN, respectively), but CaC(2)N(2), SrC(2)N(2), and BaC(2)N(2) prefer twisted, bridged structures. However, several stationary points of the bridged complexes are close in energy, and considerable fluxionality is to be expected. These theoretical predictions (MP4SDTQ/6-311+G(2d)//MP2(fu)/6-31+G, Ca, Sr, Ba: 5s5p3d1f//5s5p3d basis sets and 10 valence electron pseudopotentials) invite experimental verification.
authors.affiliation: Computer-Chemie-Centrum des Instituts für Organische Chemie, Universität Erlangen-Nürnberg, Henkestrasse 25, 91054 Erlangen, Germany.
authors.forename: Jürgen
authors.initials: J
authors.lastname: Kapp
authors.forename: Paul v. R.
authors.initials: PR
authors.lastname: Schleyer