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Theoretical investigation on icosahedral C 60 (FeCp) 12 : A hybrid of C 60 and ferrocene
Author(s) -
Xu Chang,
Cheng Longjiu,
Yang Jinlong
Publication year - 2015
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24995
Subject(s) - ferrocene , icosahedral symmetry , molecule , fullerene , homo/lumo , chemistry , crystallography , molecular orbital , density functional theory , ligand (biochemistry) , nanochemistry , ring (chemistry) , aromaticity , electronic structure , computational chemistry , chemical physics , organic chemistry , biochemistry , receptor , electrode , electrochemistry
A perfect hybrid complex C 60 (FeCp) 12 is predicted using density functional theory method . This fullerene derivative could be view as a C 60 cage of which each C 5 ring coordinates a (FeCp) ligand. Theoretical calculation reveals that it has a large lowest unoccupied molecular orbital–highest unoccupied molecular orbital gap (2.53 eV) and keeps the I h symmetry of C 60 . But the CC bond length of its inner C 60 cage trends to be uniform, which is quite different from the bonding character of C 60 fullerene. Further investigation reveals that the chemical bonding, TDOS and the aromaticity of the (C 5 FeCp) unit in C 60 (FeCp) 12 are similar as those of ferrocene molecule, which indicates the similarity of their electronic properties. So, this compound could be viewed as the combination of ferrocene molecules. Thus, its unconventional formation process from 12 Fe(Cp) 2 is proposed and the reaction energy is calculated. As the C 60 (FeCp) 12 compound has the geometry framework as C 60 and the electronic characters as ferrocene, it would inherit the outstanding properties from both two molecules and have wild potential applications in nanochemistry. We hope our study could give some references for the further investigation and experimental synthesis research of the C 60 (FeCp) 12 compound. © 2015 Wiley Periodicals, Inc.