Croatica Chemica Acta, Vol. 91 No. 1, 2018.
Short communication, Note
https://doi.org/10.5562/cca3258
The Hydrogen-bond Basicity of Carbenes
Michael H. Abraham
José Elguero
Ibon Alkorta
orcid.org/0000-0001-6876-6211
Abstract
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.
This work is licensed under a Creative Commons Attribution 4.0 International License.
Keywords
carbenes; N-heterocyclic carbenes; Gas-phase MP2 calculations; hydrogen-bond basicity (HBB); β scale of HBB
Hrčak ID:
196047
URI
Publication date:
2.1.2018.
Visits: 1.672 *