The He I and He II gas-phase photoelectron spectra of CpCoS2N2and Cp*CoS2N2(Cp* = C5Me5) have been obtained. The first ionization energies (8.25 and 7.61 eV, respectively) are significantly larger than those reported for other analogous CpCoL2complexes. Extended Hùckel and DV-Xα calculations both indicate that the HOMO is concentrated on the metal and lone pairs on the sulfur and nitrogen atoms coordinated to Co. There is substantial π delocalization in the CoS2N2ring that makes the title compound different from other CpCoL2complexes. © 1987, American Chemical Society. All rights reserved.
Experimental and Theoretical-studies of the Bonding In CpCoS2N2
GRANOZZI, GAETANO;CASARIN, MAURIZIO;
1987
Abstract
The He I and He II gas-phase photoelectron spectra of CpCoS2N2and Cp*CoS2N2(Cp* = C5Me5) have been obtained. The first ionization energies (8.25 and 7.61 eV, respectively) are significantly larger than those reported for other analogous CpCoL2complexes. Extended Hùckel and DV-Xα calculations both indicate that the HOMO is concentrated on the metal and lone pairs on the sulfur and nitrogen atoms coordinated to Co. There is substantial π delocalization in the CoS2N2ring that makes the title compound different from other CpCoL2complexes. © 1987, American Chemical Society. All rights reserved.
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