TY - JOUR
T1 - Quantum-chemical study of adducts of germanium halides with nitrogen-containing donors
AU - Davydova, E. I.
AU - Sevast'yanova, T. N.
AU - Suvorov, A. V.
AU - Frenking, G.
PY - 2006/4
Y1 - 2006/4
N2 - Structural and thermodynamic characteristics of adducts GeX4 • nL (n = 1, 2; X = F, Cl, Br; L = NH3, py, bipy, phen) have been calculated by the B3LYP density functional theory method. The enthalpies of sublimation of complexes trans-GeX4 • 2py and the adduct GeCl4 • 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.
AB - Structural and thermodynamic characteristics of adducts GeX4 • nL (n = 1, 2; X = F, Cl, Br; L = NH3, py, bipy, phen) have been calculated by the B3LYP density functional theory method. The enthalpies of sublimation of complexes trans-GeX4 • 2py and the adduct GeCl4 • 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.
UR - http://www.scopus.com/inward/record.url?scp=33747826561&partnerID=8YFLogxK
U2 - 10.1134/S1070363206040098
DO - 10.1134/S1070363206040098
M3 - 文章
AN - SCOPUS:33747826561
SN - 1070-3632
VL - 76
SP - 545
EP - 553
JO - Russian Journal of General Chemistry
JF - Russian Journal of General Chemistry
IS - 4
ER -