Quantum-Chemical Study of Adducts of Germanium Halides with Nitrogen-Containing Donors

摘要

Structural and thermodynamic characteristics of adducts GeX_4 centre dot nL (n =1,2;X =F,Cl,Br;L =NH_3,py,bipy,phen)have been calculated by the B3LYP density functional theory method.The enthalpies of sublimation of complexes trans-GeX_4 centre dot 2py and the adduct GeCl_4 centre dot bipy have been estimated for the first time.The rearrangement energies of the donor and acceptor fragments and the Ge-N bond energies for the 1:1 and 1:2 complexes have been calculated.While the rearrangement energy for germanium halides is lower by 19-63 kJ mol~(-1)than that for silicon halides,the energy of the donor-acceptor bond in the former case is slightly lower.As a result,germanium adducts are slightly more stable than silicon adducts.