Chem. Phys. 324, 459-464 (2006)

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.