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 H_nMH (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.