Experimental and theoretical studies of the bonding in CpCoS2N2

Granozzi, Gaetano ; Casarin, Maurizio ; Edelmann, Frank ; Albright, Thomas A. ; Jemmis, Eluvathingal D. (1987) Experimental and theoretical studies of the bonding in CpCoS2N2 Organometallics, 6 (10). pp. 2223-2227. ISSN 0276-7333

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Official URL: http://pubs.acs.org/doi/abs/10.1021/om00153a032

Related URL: http://dx.doi.org/10.1021/om00153a032


The He I and He II gas-phase photoelectron spectra of CpCoS2N2 and Cp*CoS2N2(Cp*=C5Me5) have been obtained. The first ionization energies (8.25 and 7.61eV, respectively) are significantly larger than those reported for other analogous CpCoL2 complexes. Extended Hückel 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 CoS2N2 ring that makes the title compound different from other CpCoL2 complexes.

Item Type:Article
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ID Code:82671
Deposited On:14 Feb 2012 11:18
Last Modified:14 Feb 2012 11:18

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