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 - 2006/4/1

Y1 - 2006/4/1

N2 - Structural and thermodynamic characteristics of adducts GeX 4 • 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 • 2py and the adduct GeCl 4 • 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 GeX 4 • 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 • 2py and the adduct GeCl 4 • 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 - Article

AN - SCOPUS:33747826561

VL - 76

SP - 545

EP - 553

JO - Russian Journal of General Chemistry

JF - Russian Journal of General Chemistry

SN - 1070-3632

IS - 4

ER -