Theoretical study of dihydrogen bonds in HnMH⋯HArF and HnMH⋯HKrF complexes (n = 1-3; M = Be, Al, Ga, Si, Ge)

An ab initio computational study of the properties of 10 dihydrogen-bonded complexes of HnMH (M = Be, Al, Ga, Si, Ge) with the rare gas derivatives HArF and HKrF has been carried out at the MP2(full)/6-311++G(2d,2p) level of theory. Red shifts of H-Rg and Rg-F along with blue shifts of M-H vibrational stretching frequency were predicted. Variations of the 1H chemical shielding of the HRgF molecules versus the H⋯H distance of the complexes were also studied.