A theoretical study on the hydrogen bonding interactions in HXeCCH⋯Y (Y = H2O and HF) complexes

The structure, harmonic vibrational frequencies, energies and bonding of HXeCCH⋯H2O and HXeCCH⋯HF complexes have been investigated by ab initio calculation. HXeCCH tends to form π H-bond with the first H2O (or HF) molecule, while the vXeH in π H-bonded complexes shifts to blue although these π H-bonds are red-shifting ones, which is attribute to the hyper-conjugation effects in these complexes.