Metal-ligand interaction of Ti-C ₆ H ₆ complex size-selected by a 2-m long electrostatic hexapole field

Supersonic beam of size-selected Ti-C ₆ H ₆ metal-ligand binary complex was generated by a laser evaporation method followed by the size selection with 2-m long electrostatic hexapole field. The dependence of the beam intensity upon the hexapole field strength was measured in order to determine permanent dipole moment and complex symmetry. We find that the structure of Ti-C ₆ H ₆ complex has nearly C _6v symmetry and its electric dipole moment is 2.4 ± 0.3 D. The calculation with use of density functional theory substantiated its optimized structure as C _6v symmetric in accordance with the experimental result. The calculation also suggests that charge transfer interaction between Ti atom and C ₆ H ₆ plays a central role to stabilize the complex.