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A theoretical study of the electromagnetic properties of ferrocene and the ferrocenium ion

✍ Scribed by Robert F. Kirchner; Gilda H. Loew; Ulrich T. Mueller-Westerhoff

Book ID
104808749
Publisher
Springer
Year
1976
Tongue
English
Weight
311 KB
Volume
41
Category
Article
ISSN
1432-2234

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## Abstract Using density functional theory within the generalized gradient approximation, I analyzed the electronic structure of a C~60~–ferrocene hybrid [= C FeCp] around HOMO in comparison with that of ferrocene, where C and Cp denote C~60~(CH~3~)~5~ and a cyclopentadienyl ring. HOMO–LUMO gap is