XeH2 as a proton-accepting molecule for dihydrogen bonded systems: A theoretical study

Ab initio and density functional studies of the properties of 11 linear dihydrogen-bonded complexes pairing XeH2 with different proton donor molecules was undertaken at the MP2/6-311++G(2d,2p)/LJ18, MP2/DGDZVP, and B3LYP/DGDZVP computational levels. Red shifts of H–X along with blue shifts of Xe–H vibrational stretching frequencies were predicted. A linear correlation was established between interaction energies versus dipole moment enhancements of neutral complexes (R2 = 0.99). It is shown that there are linear correlations between absolute chemical shielding of 129Xe and 1H versus the charge on these atoms in XeH2 studied complexes (R2 = 0.99 and 0.96, respectively).