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

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Abstract

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.

Original languageEnglish
Pages (from-to)545-553
Number of pages9
JournalRussian Journal of General Chemistry
Volume76
Issue number4
DOIs
Publication statusPublished - 1 Apr 2006

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Scopus subject areas

  • Chemistry(all)

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