A Comparison of the Bonding in Organoiron Clusters
Abstract
The Mössbauer effect hyperfine parameters and the results of the Fenske-Hall molecular orbit (mo) calculations have been used to study the electronic properties of trinuclear iron, tetranuclear iron butterfly, Fe-Co, and Fe-Cu carbonyl clusters. The more negative Fe charge and the larger Fe 4s population in an Fe(CO)4 fragment as compared with that in an Fe(CO)3 or an Fe(CO)2 fragment is a result of the CO ligands rather than the near-neighbor metals. The clusters which contain heterometals have more negative isomer shifts. The isomer shift correlated well with the sum of the Fe 4s orbital population and the Zeff these electrons experience. The mo wave functions and the atomic charges generally give a larger calculated ΔEQ than is observed, indicating the need to include Sternheimer factors in the calculation. The valence contribution dominates the EFG. © 1994 J.C. Baltzer AG, Science Publishers.
Recommended Citation
M. L. Buhl and G. J. Long, "A Comparison of the Bonding in Organoiron Clusters," Hyperfine Interactions, Springer Verlag, Jan 1994.
The definitive version is available at https://doi.org/10.1007/BF02069159
Department(s)
Chemistry
International Standard Serial Number (ISSN)
0304-3843
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 1994 Springer Verlag, All rights reserved.
Publication Date
01 Jan 1994
