Theoretical Investigation of the Dihydrogen Bond Linking MH2 with HCCRgF (M=Zn,Cd; Rg=Ar,Kr)
Journal of Physical Chemistry A
American Chemical Society
An ab initio computational study of the properties of four linear dihydrogen-bonded complexes pairing MH2 (M Zn, Cd) with HCCRgF (Rg Ar, Kr) was undertaken at the MP2/DGDZVP level of theory. The calculated complexation energies of the linear complexes vary between 6.5 kJ/mol for M Zn to 8.5 kJ/mol for M Cd. Equilibrium interatomic H···H distances are roughly 2.07 Å for all four complexes. The red shifts of the H−C stretching frequency of HCCRgF correlate nicely with the interaction energies.
Theoretical Investigation of the Dihydrogen Bond Linking MH2 with HCCRgF (M=Zn,Cd; Rg=Ar,Kr) M. Solimannejad, S. Scheiner J. Phys. Chem. A 2005 109 11933-11935.