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Zeitschriftenartikel:

M. Casarin, A. Vittadini, U. Schubert:
"A Theoretical Study of Amine Bonding in Titanium Alkoxide Adducts";
Monatshefte für Chemie, 138 (2007), 12; S. 1217 - 1232.



Kurzfassung englisch:
DFT calculations were carried out on Ti2(OCH3)8 (NH2CH3)2 and Ti2(OCH3)8(NH3)2, which are model compounds for the previously isolated amine adducts Ti2(OR)8(NH2 R′)2. The calculations show that the Ti-N bond strength is weak; however, coordination of the amine to the metal center is supported by a N-H...O hydrogen bond of the amine with the neighboring alkoxo ligand. The Ti-N interaction is purely σ in nature, while the Ti-O interactions include both σ and π contributions. The lowest unoccupied molecular orbitals are mainly localized on Ti t2g-like orbitals.

Schlagworte:
Density functional calculations; Coordination chemistry; Transition metal compounds; Titanium alkoxides; Amine adducts


"Offizielle" elektronische Version der Publikation (entsprechend ihrem Digital Object Identifier - DOI)
http://dx.doi.org/10.1007/s00706-007-0725-z


Erstellt aus der Publikationsdatenbank der Technischen Universitšt Wien.