Quantum-chemical study of adducts of germanium halides with nitrogen-containing donors

E. I. Davydova, T. N. Sevast'yanova, A. V. Suvorov, G. Frenking

Результат исследований: Научные публикации в периодических изданияхстатья

6 Цитирования (Scopus)

Аннотация

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.

Язык оригиналаанглийский
Страницы (с-по)545-553
Число страниц9
ЖурналRussian Journal of General Chemistry
Том76
Номер выпуска4
DOI
СостояниеОпубликовано - 1 апр 2006

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