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The metal-carbonyl bond in Ni(CO)4 and Fe(CO)5 - A clear-cut analysisA detailed analysis of the metal-carbonyl bonding in Ni(CO)4 and Fe(CO)5, based on the newly developed contained space orbital variation (CSOV) method, is carried out to investigate various contributing factors to the interaction. Three aspects about the metal-CO interaction are presented: (1) the frozen orbital repulsion between the metal 4s and the CO is large; (2) the metal to CO pi donation is energetically much more important than the CO to the metal sigma donation; and (3) the metal 4s and 4p orbitals make a very small contribution (smaller than 0.4 eV) to the interaction energy; the largest portion of this contribution arises from the CO to metal sigma donation.
Document ID
19850039800
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Bauschlicher, C. W., Jr. (NASA Ames Research Center Moffett Field, CA, United States)
Bagus, P. S. (IBM Research Laboratory San Jose, CA, United States)
Date Acquired
August 12, 2013
Publication Date
December 15, 1984
Publication Information
Publication: Journal of Chemical Physics
Volume: 81
ISSN: 0021-9606
Subject Category
INORGANIC AND PHYSICAL CHEMISTRY
Distribution Limits
Public
Copyright
Other