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A Theoretical Study of Amine Bonding in Titanium Alkoxide Adducts (Articolo in rivista)
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- A Theoretical Study of Amine Bonding in Titanium Alkoxide Adducts (Articolo in rivista) (literal)
- Anno
- 2007-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1007/s00706-007-0725-z (literal)
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M. Casarin, A. Vittadini, U. Schubert (2007)
A Theoretical Study of Amine Bonding in Titanium Alkoxide Adducts
in Monatshefte für Chemie. Supplementum; Springer Wien, Wien (Austria)
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- M. Casarin, A. Vittadini, U. Schubert (literal)
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- [ Mauro; Casarin] Univ Padua, Consorzio INSTM, Dipartimento Sci Chim, I-35131 Padua, Italy; [Vittadini, Andrea] ISTM CNR, I-35131 Padua, Italy; [Schubert; Ulrich] Vienna Univ Technol, Inst Mat Chem, Vienna, Austria (literal)
- Titolo
- A Theoretical Study of Amine Bonding in Titanium Alkoxide Adducts (literal)
- Abstract
- DFT calculations were carried out on Ti-2(OCH3)(8) (NH2CH3)(2) and Ti-2(OCH3)(8)(NH3)(2), which are model compounds for the previously isolated amine adducts Ti-2(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 center dot center dot center dot O hydrogen bond of the amine with the neighboring alkoxo ligand. The Ti-N interaction is purely sigma in nature, while the Ti-O interactions include both sigma and pi contributions. The lowest unoccupied molecular orbitals are mainly localized on Ti t(2g)-like orbitals. (literal)
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