Charge-inverted hydrogen bond vs. other interactions possessing a hydridic hydrogen atom

- Dimers with various types of interactions involving hydridic hydrogen atom have been studied.
- Definitions of hydride hydrogen bond, dihydrogen bond and agostic bond are considered.
- Charge-inverted hydrogen bond should indeed be investigated as a new type of interaction.
- CIHB is somewhat similar to strong dihydrogen bonds.

By performing ab initio calculations for a wide range of dimers with various types of interactions involving a hydridic hydrogen atom (hydride hydrogen bond, dihydrogen bond, agostic bond, etc.) we show that the recently proposed charge-inverted hydrogen bond (CIHB) should indeed be investigated as a new type of interaction. This conclusion is obtained on the basis of formal definitions of relevant interactions as well as on the quantum theory of atoms in molecules and the hybrid variational-perturbation scheme of the decomposition of the interaction energy. Additionally, it is shown that CIHB is somewhat similar to strong dihydrogen bonds. The origin of this finding is also presented.