Croat. Chem. Acta 91, 121–124 (2018)

DOI: 10.5562/cca3258  (OpenAccess)

The Hydrogen-bond Basicity of Carbenes

We have evaluated theoretically in the gas-phase (MP2/aug-cc-pVTZ) the hydrogen-bond basicity of simple carbenes and vinylidenes and compared them to the corresponding nitrogen and oxygen derivatives using HF as Lewis acid. These values fit conveniently with B values only if sp3 and sp2 atoms are treated separately, which is a consequence of the gas-phase (calculated) vs. solution (measured) effects.