Theoretical investigation of the dihydrogen bond linking MH2 with HCCRgF (M = Zn, Cd; Rg = Ar, Kr).
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 A for all four complexes. The red shifts of the H-C stretching frequency of HCCRgF correlate nicely with the interaction energies.
Solimannejad
Mohammad
M
Quantum Chemistry Group, Department of Chemistry, Arak University, 38156-879 Arak, Iran. m-solimannejad@araku.ac.ir
Scheiner
Steve
S