Encyclopedia of Inorganic and Bioinorganic Chemistry 2011
DOI: 10.1002/9781119951438.eibc0397
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Electronic Structure Calculations: Metal Carbonyls

Abstract: A survey of the specificities of the electronic structure of transition metal carbonyls is presented, with emphasis on the theoretical complication inherent to the description of this class of molecules. The difficulties originate from the nature of the metal‐carbonyl bonding, which is governed by the electronic configuration of the metal atom. The distribution of the electronic density may vary significantly from first‐row to third‐row transition metals. The presence of several metal centers or other ligands … Show more

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