ISSN:
1432-2234
Keywords:
Transition metals
;
Cr(CO)6
;
Fe(CO)5
;
Ni(CN) 4 2−
;
Extended CNDO/2
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The previously proposed extension of the CNDO/2 formalism is used for investigating the electronic structure of Cr(CO)6 and Fe(CO)5. Thus, the ordering and the eigen values of molecular energy levels agree well with results provided byab initio calculations and photoelectron spectroscopy. The formal charge on metal is found to be in any case positive, as in Ni(CO)4 and Ni(PF3)4. Moreover, the validity of our parametrization is supported by the pretty agreement which exists between energy levels distribution and electronic structure provided by our technique and Veillard'sab initio results for Ni(CN) 4 2− . The parameters for the (Cr, Fe, Ni) set are now available and will allow to study large series of complexes in order to interpret their physical and chemical behaviour.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00555302
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