ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Attack by hydride sources such as the borohydride ion on complexes of the type [CpFe(CO)2(olefin)]+ yields alkyl compounds of the CpFe(CO)2R. The mode of activation of the coordinated olefin ligands toward an incoming hydride nucleophile is investigated theoretically by utilizing extended Hückel and INDO methodologies. It was found that, of the two, the INDO approach yields reasonably accurate estimates of the energies of the ethylene frontier orbitals, and that activation (as measured by the extent of interaction between the hydride 1s orbital and the coordinated ethylene) of the ethylene on coordination can occur because the ethylene π* orbital is considerably stabilized relative to the free ethylene π* orbital energy.
Additional Material:
2 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560300758
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