Articles


Document Type
Journal article (JA)
Title
Double functionalization of a fullerene in drastic arc-discharge conditions: synthesis and formation mechanism of C2v(2)-C78Cl6(C5Cl6)
Author
Gao, Cong-li(1); Abella, Laura(1,2); Tian, Han-Rui(1); Zhang, Xin(1); Zhong, Yuan-Yuan(1); Tan, Yuan-Zhi(1); Wu, Xin-Zhou(1); Rodríguez-Fortea, Antonio(2); Poblet, Josep M.(2); Xie, Su-Yuan(1); Huang, Rong-Bin(1); Zheng, Lan-Sun(1)
Address
(1) State Key Lab for Physical Chemistry of Solid Surfaces, Collaborative Innovation Center of Chemistry for Energy Materials, Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen; 361005, China; (2) Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, c/Marcel·lí Domingo 1, Tarragona; 43007, Spain
RPAddress
Email
ResearchID
ORCID
Journal
Carbon
Publisher
Elsevier Ltd
ISSN
0008-6223
Published
2018-04, 129:286-292.
JCR
1
ImpactFactor
6.337
ISBN
Fund_Code
HYMC
HYDD
HYKSRQ
HYJSRQ
HYLWLB
HYJB
Keywords
Chlorine - Chlorine compounds - Crystallography - Density functional theory - Fullerenes - Mass spectrometry - Olefins
Abstract
Arc-discharge of graphite is the most prevalent technique for synthesis of novel fullerenes, but the extreme conditions of the carbon arc prevent any currently available instrument from detecting the reaction species inside. To detour the difficulties for probing the derivatization mechanism in the drastic arc-discharge conditions, C78Cl6(C5Cl6) with prototypical C2v(2)-C78cage has been isolated and characterized in the products of the chlorine-involving carbon arc. The structure of C2v(2)-C78Cl6(C5Cl6), featuring with fullerene C2v(2)-C78doubly functionalized by chlorine atoms and perchlorinated cyclopentadiene, has been identified by X-ray crystallography. Confirmed by standard Density Functional Theory (DFT) calculations and Car-Parrinello simulations as well as mass spectrometry, the fullerene core has been revealed to form firstly followed then by reaction with chlorine atoms and afterwards with perchlorinated cyclopentadiene, with implication about stepwise reaction temperatures and sequences for the formation of fullerenes and their derivatives in the otherwise inaccessible extreme conditions of the carbon arc. ? 2017 Elsevier Ltd
WOS Categories
Chemistry, Physical; Materials Science, Multidisciplinary
Accession Number
WOS:000424885800032
EI收录号
20175104550958
DOI
10.1016/j.carbon.2017.11.097
ESI_Type
CHEMISTRY
Collection
SCIE, EI

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