Multiple Bonding in Four-Coordinated Titanium(IV) Compounds

Multiple Bonding in Four-Coordinated Titanium(IV) Compounds

Theoretical description (MP2/6-311G* and B3LYP/6-311G*) is presented for hypovalent titanium alkoxide model compounds showing linear ∠Ti−O−C angles. This feature is explained by the existence of a polarized triple Ti−O bond. In contrast, a series of 18 electron germanium derivatives displaying bent...

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Veröffentlicht in:Inorganic chemistry 2000-06, Vol.39 (13), p.2831-2836
Hauptverfasser: Dobado, J. A, Molina, Uggla, Rolf, Sundberg, Markku R
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container_issue 13
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container_title Inorganic chemistry
container_volume 39
creator Dobado, J. A
Molina
Uggla, Rolf
Sundberg, Markku R
description Theoretical description (MP2/6-311G* and B3LYP/6-311G*) is presented for hypovalent titanium alkoxide model compounds showing linear ∠Ti−O−C angles. This feature is explained by the existence of a polarized triple Ti−O bond. In contrast, a series of 18 electron germanium derivatives displaying bent ∠Ge−O−C angles contain polarized single Ge−O bonds. The nature of the Ti−O and Ge−O bonds is established by means of natural bond order, atoms-in-molecules theory, and electron localization function analyses.
doi_str_mv 10.1021/ic000013d
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