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A theoretical study on fullerene-dizincocene hybrids

✍ Scribed by Guohua Gao; Xiang Xu; Hong Seok Kang

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
182 KB
Volume
30
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

Using the density functional theory, we investigated the possible formation of fullerene‐dizincocene hybrids, specifically C~60~*‐Zn‐Zn‐Cp*, C~60~*‐Zn‐Zn‐C~60~*, C~70~*‐Zn‐Zn‐Cp*, and C~70~*‐Zn‐Zn‐C~70~*, where C~60~*, Cp*, and C~70~* represent C~60~(CH~3~)~5~, C~5~(CH~3~)~5~, and C~70~(CH~3~)~5~ radicals. Our calculation shows that these hybrids have HOMO‐LUMO gaps which are larger than has been experimentally identified for C~60~*‐Fe‐Cp. In addition, the strength of the ZnZn bonds is similar to that in Cp*‐Zn‐Zn‐Cp* which was also synthesized recently. Furthermore, heterohybrids, C~60~*‐Zn‐Zn‐Cp* and C~70~*‐Zn‐Zn‐Cp* are expected to exist in equilibria with homohybrids, C~60~*‐Zn‐Zn‐C~60~* and C~70~*‐Zn‐Zn‐C~70~*, in which heterohybrids are much more favored. On the other hand, another hybrid involving Sc~3~N@C~68~ as a fullerene unit is not highly probable. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009

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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