Publications in Scientific Journals:
M. Casarin, A. Vittadini, U. Schubert:
"A Theoretical Study of Amine Bonding in Titanium Alkoxide Adducts";
Monatshefte für Chemie,
138
(2007),
12;
1217
- 1232.
English abstract:
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.
Keywords:
Density functional calculations; Coordination chemistry; Transition metal compounds; Titanium alkoxides; Amine adducts
"Official" electronic version of the publication (accessed through its Digital Object Identifier - DOI)
http://dx.doi.org/10.1007/s00706-007-0725-z
Created from the Publication Database of the Vienna University of Technology.