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Goetz, Nadine R.; Axhausen, Joachim A. H.; Soltner, Theresa; Rotter, Christiane; Kornath, Andreas J. (2016): Protonated Hydrogen Cyanide. In: Chemistryselect, Vol. 1, No. 17: pp. 5517-5520
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Abstract

Trimethylsilylcyanide reacts with superacidic solutions AF/MF5 (A=H, D;M=As, Sb) to form their corresponding salts [ACNA](+) [MF6](-), which are protonated forms of hydrogen cyanide and Me3SiF as by-product. The salts have been characterized by vibrational spectroscopy and a single-crystal X-ray structure analysis. [DCND](+)[AsF6](-) crystallizes in the triclinic space group P- 1 with one formula unit in the unit cell. The disordered cations are linked with two strong hydrogen bonds to [SbF6]- anions to form chains. The crystal structure and the vibrational spectra are compared to the quantum-chemically calculated (PBE1PBE/6-311+ +G(3df, 3dp)) [HCNH(HF)(2)]+ and [DCND (HF) 2]+ units which simulate the H center dot center dot center dot F hydrogen bridges found in the solid state. The vibrational modes of the [DCND]+ cation are strongly mixed. For their discussion C-13 and N-15 isotopomers have been prepared by the reaction of KCN isotopomers with the superacidic solution AF/AsF5.