Dresden 2011 – scientific programme

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MO: Fachverband Molekülphysik

MO 2: Theory: Quantum Chemistry and Molecular Dynamics

MO 2.2: Talk

Monday, March 14, 2011, 10:45–11:00, MER 02

Screening of possible reactants to isolate a stable titantiumimidospecies — •Christian Lasar, Ruediger Beckhaus, and Thorsten Klüner — Carl von Ossietzky Universität, Oldenburg, Deutschland

Titaniumimidocomplexes play an important role in many chemical reactions. To isolate a stable imido species the reaction of bis(η⁵:η¹-pentafulven)titaniumcomplexes with amines was analysed.¹ In this study free gibbs energies were calculated with the B3LYP-functional and a 6-31G* basis set for different amines. There are several possible reaction products which have to be taken into consideration. The protonation of the exocyclic carbon atoms of the two coordinated fulven ligands by the amine can take place on only one or on both ligands. This leads to the monoamide or the imidospecies. Due to the high reactivity of the titanium complexes against amines, the reaction can not be controlled by the given äquivalents. Due to this fact the diamide can also be formed. To stabilise the imido species it is necessary to saturate the fourth coordination center of the titanium atom. This can be done by substituting the amines with pyridine. Through the variation of the properties of the amine, different amines were found which stabilise the imidospecies with respect to all other reaction products. Those amines were finally used for synthesis.
1 T.Janssen, R.Severin, M.Diekmann, M.Friedemann, D.Haase, W.Saak, S.Doye, R.Beckhaus, Organometallics, 2010, 29, 1806-1817.