ISSN:
1432-2234
Keywords:
Co(acacen), adducts of ∼
;
Dioxygen, coordination of ∼
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract From ab initio calculations, the ground state electronic configuration is found for the three possible structures (linear, bent or perpendicular) of the cobalt-dioxygen unit in the adducts Co(acacen) LO2(L=none, H2O, CN−, CO). The bent structure is energetically the most favourable, being slightly more stable than the linear one (by 4–26 kcal/mole depending on the fifth ligand L) but much more stable than the perpendicular one (by 46–82 kcal/mole). These results are rationalized in terms of the main metal-ligand interactions, with the bent structure stabilized by a 3d z 2-1π g /a interaction and the perpendicular structure destabilized by a four-electron destabilizing interaction 3d xz -1π g /a .
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00550321
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