Molecular Structure Of Dimethyldichlorotitanium(Iv) By Gas-Phase Electron Diffraction, Ir And Nmr Spectroscopies, And Density Functional Theory Calculations. Unexpected Distortion From Tetrahedral Coordination Geometry
INORGANIC CHEMISTRY(1996)
Abstract
The molecular structure of (CH3)(2)TiCl2 has been determined by gas-phase electron diffraction. The bond distances are Ti-C = 205.8(4) pm and Ti-Cl = 219.6(3) pm, and the valence angles are Cl-Ti-Cl = 117.3(3)degrees, Cl-Ti-C = 108.9(2)degrees, and C-Ti-C = 102.8(9)degrees. The larger valence angles at Ti are thus those spanned by the more electronegative substituents. This is opposite to the trend observed in the main group analogues (CH3)(2-) ECl(2), E = Si, Ge, or Sn. Density functional theory (DFT) calculations with a triple-zeta basis yield an optimal structure in good agreement with experiment. There is nothing in the gas-phase electron diffraction structure, DFT calculations, gas-phase IR spectra, or the NMR spectra of (CH2D)(2)TiCl2 hinting at unusual methyl group geometries or agostic Ti ... H-C interactions.
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Key words
density function theory,molecular structure,nmr spectroscopy,electron diffraction
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