Computer Science
Scientific paper
Jun 2010
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010mss..confemh11k&link_type=abstract
"International Symposium On Molecular Spectroscopy, 65th Meeting, Held 21-25 June, 2010 at Ohio State University. http://molspec
Computer Science
Mini-Symposium: Metal Containing Molecules
Scientific paper
Group VI metal bis(mesitylene) sandwich complexes were produced by interactions between laser-vaporized metal atoms and mesitylene vapor in pulsed molecular beams, identified by photoionization time-of-flight mass spectrometry, and studied by pulsed-field-ionization zero-electron-kinetic-energy spectroscopy and density functional theory calculations. Although transition metal bis(arene) sandwiches may adopt eclipsed and staggered conformations, the group VI metal bis(mesitylene) complexes were determined to be in the eclipsed form. In this configuration, two rotational conformers, with methyl group dihedral angles of 0° and 60°, were identified for each complex. The adiabatic ionization energies of the 0° and 60° rotamers were measured to be 40557/40359, 42138/41697, and 41452/41000 cm-1 for the Cr, Mo, and W complexes, with the uncertainty of ˜{5 cm-1}. The ground electronic states of the 0°(D3h)/60° (D3d) rotamers are 1A'1/ 1A1g in the neutral form and ^2A'1/2A1g in the ionized form.
Kumari Sudesh
Yang Dong-Sheng
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