화학공학소재연구정보센터
Inorganic Chemistry, Vol.35, No.8, 2247-2252, 1996
M(CN)(2) Species (M=be, Mg, Ca, Sr, Ba) - Cyanides, Nitriles, or Neither
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 CaC2N2, SrC2N2, and BaC2N2 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.