Chemical Physics Letters, Vol.710, 78-83, 2018
The first theoretical proof of the existence of a hydride-carbene bond
We report the first theoretical proof of existance of dimers featuring hydride-carbene bond (X delta+-H delta- center dot center dot center dot superset of C), i.e. an interaction between partially negatively-charged hydrogen atom (i.e. a hydride hydrogen) and the unoccupied orbital p on the carbenic carbon (superset of C) atom in singlet carbenes. These interactions are special case of charge-inverted hydrogen bonds and are rather weak with binding and dissociation energies amounting to ca. 7.2-7.7 kJ/mol (1.7-1.8 kcal/mol) and 3.1-5.3 kJ/mol (0.7-1.3 kcal/mol), respectively.
Keywords:Charge-inverted hydrogen bond;CIHB;Hydride;Carbene;Singlet;Triplet;QTAIM;NBO;Orbitals;Electrostatic potential