Half-Sandwich Complexes of Group III (Sc, Y, and La) Metals with Cyclooctateraene

Details Half-Sandwich Complexes of Group III (Sc, Y, and La) Metals with Cyclooctateraene Half-Sandwich Complexes of Group III (Sc, Y, and La) Metals with Cyclooctateraene

Jun 2009

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009mss..conferb04k&link_type=abstract

"International Symposium On Molecular Spectroscopy, 64th Meeting, Held 22-26 June, 2009 at Ohio State University. http://molspec

Computer Science

Radicals And Ions

Scientific paper

1,3,5,7 - Cyclooctatetraene (COT, C_8H_8) is one of the most versatile ligands used in organometallic chemistry, with coordination modes of η^2, η^4, η^6, and η^{8}. COT is non-aromatic with a tub conformation; however, its dianion (C_8H_8) is aromatic and planar. In this work, we have studied group III M-COT (M = Sc, Y, and La) 1:1 complexes using pulsed field ionization - zero electron kinetic energy (ZEKE) photoelectron spectroscopy and density functional theory. The ZEKE spectra of these complexes show a strong 0-0 transition and a major metal-ligand stretching progression. The ionization energies are measured to be 42261(5), 40747(5), and 36641(5) cm^{-1}; and the M^+-COT stretching frequencies are 338, 300, and 278 cm^{-1} for the triad. The ionization energies of the metal complexes decrease down the group as expected from those of the bare metal atoms. The metal-ligand stretching frequencies decrease with increasing the mass of the metal atoms. In coordination with theory, the neutral and ionized complexes are determined to be in C_{4v} point group, with M/M^+ in η^8 binding to the planar COT; the observed transition is assigned to ^{1}A_1← ^{2}A_1. The conformation change of the COT molecule upon metal coordination is associated with the metal to ligand electron transfer and metal-ligand orbital interaction.

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