Calculations and Gas Phase Measurements of the Complex Formed with Ferrocene and HCL

Details Calculations and Gas Phase Measurements of the Complex Formed with Ferrocene and HCL Calculations and Gas Phase Measurements of the Complex Formed with Ferrocene and HCL

Jun 2009

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009mss..conferc10d&link_type=abstract

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

Computer Science

Microwave

Scientific paper

Calculations for the Ferrocene and HCl complex using MP2/6-31+G(d) on C,H,Cl and Hay-Wadt VDZ (n+1) core potential on Fe indicate preferred binding of HCl along the b-axis of ferrocene, with hydrogen pointing to Iron. Several transitions have been measured using a Flygare-Balle microwave spectrometer in the 4-12 MHz range showing chlorine quadrupole splitting consistent with the complex. The calculated structure and quadrupole coupling constants will be presented with recent progress on measurements.

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