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Theoretical studies on the structure and electronic spectra of some isomeric fullerene derivatives C60On (n=2, 3)

✍ Scribed by Jikang Feng; Aimin Ren; Weiquan Tian; Maofa Ge; Zhiru Li; Chiachung Sun; Xuehe Zheng; Michael C. Zerner

Publisher: John Wiley and Sons
Year: 2000
Tongue: English
Weight: 465 KB
Volume: 76
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(2000)76:1<23::aid-qua3>3.0.co;2-p

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✦ Synopsis

Possible isomers of Buckminsterfullerene derivatives C O and C O 60 2 60 3 are studied with the semiempirical quantum mechanical INDO method. The C O 60 2 isomer of C symmetry, where the epoxy oxygen atoms are on the 6᎐6 bond of a s hexagon, is found most stable. The C O isomer of C symmetry with a single epoxy 60 3 3v chain connecting both carbons of a 6᎐6 bond is most stable. However, the other two isomers of C and C symmetries are near as stable. In all cases, the 6᎐6 carbon᎐carbon 2 s bond in the epoxial ring is not broken. Based on the structures so identified, the calculated electronic spectra of C O , and the 13 C-NMR analysis of both C O and 60 2 60 2 C O agree well with experiment. The calculated electronic spectra of C O are 60 3 60 3 theoretical prediction. The chemical reactivity of C O and C O is discussed in 60 2 60 3 connection with our calculated results.

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