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Theoretical study of structure and stability of fullerene derivative: C 50 O
Author(s) -
Xu Xiufang,
Xing Yumei,
Yang Xia,
Wang Guichang,
Cai Zunsheng,
Shang Zhenfeng,
Pan Yinming,
Zhao Xuezhuang
Publication year - 2004
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.20265
Subject(s) - fullerene , chemistry , ground state , substructure , quantum chemical , annulene , natural bond orbital , computational chemistry , chemical shift , ring strain , crystallography , ring (chemistry) , molecule , density functional theory , organic chemistry , atomic physics , physics , structural engineering , engineering
A total of eight possible isomers of C 50 O, an oxide of fullerene C 50 (D 5h ), have been investigated by B3LYP/3‐21G calculations. The isomer, which has an annulene‐like structure with oxygen bridging across a [5,6] type CC bond at the site between the pole and the equatorial belt, is found being the ground state of C 50 O. Four isomers are relatively more stable and the energy differences between them are not large. This result indicates that more than one C 50 O isomer will coexist once C 50 O is synthesized. The relative stabilities of the C 50 O isomers may be determined mainly by the strain release and by the formation of the cyclic phenylene substructure at the equatorial belt of the cage. The calculated nucleus independent chemical shifts (NICS) of the C 50 O isomers will be useful because from them one can expect outstanding NMR properties that can lead to their identification and characterization. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005