Can Related Pyridine-Alkoxide Titanium Complexes Adopt Different Geometries? A Combined Experimental and Theoretical Study

摘要

A series of new titanium pyridine-alkoxide complexes, [TiCp*Cl{2,6-(OCH2)(2)py-k(3)-O,N,O}] (2), [TiCp*{2,6-(OCH2)py(CH2OH)-k(1)-O} {2,6-(OCH2)(2)py-k(3)-O,N,O}] (3), [TiCp*Me-2{2-(OCH2)py-k(1)-O}] (4), [TiCp*Me{2-(OCH2)py-k(1)-O}(2)] (5), and [TiCp*(O){2-(OCH2)py-k(2)-O,N})] (6), have been synthesized. All of these compounds were characterized by NMR spectroscopy. The single-crystal structures of [TiCp*Me{2,6-(OCH2)(2)py-k(3)-O,N,O}] (1), 2, 3, and 4 were determined and revealed the presence of piano and nonpiano stool geometries. The molecular structures of 1, 2, and 3 were also studied by means of density functional theory (DFT) in an attempt to rationalize the possible reasons for the stabilization of one or other geometry.