NMR Properties of the Cyanide Anion, a Quasisymmetric Two-Faced Hydrogen Bonding Acceptor

The isotopically enriched cyanide anion, (13C≡15N)−, has a great potential as the NMR probe of non-covalent interactions. However, hydrogen is highly toxic and can decompose explosively. It therefore desirable to be able theoretically estimate any valuable results certain experiments in advance order carry out experimental studies only for most suitable molecular systems. We report effect bonding on properties 15N≡13CH···X 13C≡15NH···X complexes solution, where X = 19F, 15N, O=31P, calculated at ωB97XD/def2tzvp polarizable continuum model (PCM) approximations. In many cases, isotropic 13C 15N chemical shieldings anion are not informative such complexes. Instead, anisotropy these values scalar coupling constants, including those across bonds, used characterize geometry solids solutions. 1J(15N13C) strongly correlates with length N≡C bond.