Abstract
We report the first theoretical proof of existance of dimers featuring hydride-carbene bond (Xδ+–Hδ-⋯⊃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 (⊃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.
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