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Theoretical study of a hybrid type dumbbell-like fullerene dimer C-60=C=C-70
Gao XF(高兴发); Zhao YL(赵宇亮); Yuan H(袁慧); Chen ZL(陈振玲); Chai ZF(柴之芳); Gao, XF; Zhao, YL; Yuan, H; Chen, ZL; Chai, ZF
2006
发表期刊CHEMICAL PHYSICS LETTERS
卷号418期号:1-3页码:#REF!
通讯作者Zhao, YL (reprint author), Chinese Acad Sci, Inst High Energy Phys, Lab Bioenvironm Hlth Sci Nanoscale Mat, Yu Quan Rd 19,POB 918, Beijing 100049, Peoples R China.
文章类型Article
摘要A recently synthesized new molecule C-131 (C-60=C=C-70) is studied using the MNDO, AM1, PM3 and B3LYP methods. [6.6]-8 isomer is the most stable structure of C-131. To create C-60=C=C-70, the C-70 cage thermodynamically prefers to open bond (8) at the equatorial region. The strain analysis performed for the pristine C-70 (D-5h) and C-70 in C-131 revealed that the cycloaddition reaction occurring with the equatorial C-C bond (8) can lead to a larger strain release than occurring with the polar C-C bond (2) of C-70. The results provide new insights to understand the observations of C-60=C=C-70 as well as the previously reported C-70=C=C-70 and C70O (c) 2005 Elsevier B.V. All rights reserved.
学科领域Chemistry; Physics
DOI10.1016/j.cplett.2005.10.092
收录类别SCI
WOS类目Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号WOS:000234849500005
引用统计
被引频次:13[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/225568
专题院士
多学科研究中心
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GB/T 7714
Gao XF,Zhao YL,Yuan H,et al. Theoretical study of a hybrid type dumbbell-like fullerene dimer C-60=C=C-70[J]. CHEMICAL PHYSICS LETTERS,2006,418(1-3):#REF!.
APA 高兴发.,赵宇亮.,袁慧.,陈振玲.,柴之芳.,...&Chai, ZF.(2006).Theoretical study of a hybrid type dumbbell-like fullerene dimer C-60=C=C-70.CHEMICAL PHYSICS LETTERS,418(1-3),#REF!.
MLA 高兴发,et al."Theoretical study of a hybrid type dumbbell-like fullerene dimer C-60=C=C-70".CHEMICAL PHYSICS LETTERS 418.1-3(2006):#REF!.
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