Theoretical studies of structures and stabilities of a new odd-numbered fullerene dimer: C-141

doi:10.1002/ijc.20128

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	Theoretical studies of structures and stabilities of a new odd-numbered fullerene dimer: C-141
	Gao XF(高兴发); Yuan H(袁慧); Chen ZL(陈振玲); Zhao YL(赵宇亮); Gao, XF; Yuan, H; Chen, ZL; Zhao, YL
	2004
发表期刊	JOURNAL OF COMPUTATIONAL CHEMISTRY (IF:3.229[JCR-2016],4.602[5-Year])
卷号	25 期号:16 页码:2023-2030
通讯作者	Chinese Acad Sci, Inst High Energy Phys, Lab Nanoscale Mat & Related Bioenvironm Hlth Sci, Beijing 100039, Peoples R China
文章类型	Article
摘要	The possible isomers of a newly synthesized C-141 molecule are calculated using NINDO, AMI, PM3, B3LYP/3-21G, and B3LYP/6-31G(d) methods. The geometry optimizations showed that the isomer 8-8 has the lowest total energy in all 64 possible structures of C-130. Unlike those of C-130, C-140 etc., the C-141 8-8 shows a new structure: two C-70 side cages open [6.6] ring junctions located at the equator (instead of cap) area to create new chemical bonds for the bridge atom. Theoretical measurements of the average length of the long and short axes of C-70 side cages in the C-141. molecule reveal that when two C-70 cages are connected with each other at the equators, their geometric shapes become more spherical compared with the pristine C-70 this leads to a reduction of the molecular polarizability. Analysis of the local and global strain indicates that the global strain of C-70 monomer in the C-141 8-8 is greatly reduced compared to the pristine C-70. The stable C-70 derivatives that are formed with reacted C-C bonds in the equator area may put new insights into fullerene chemistry, in particular, for C-70 to react with a large molecule. The results are discussed together with the experimental data.
关键词	C-141 calculations B3LYP structures stabilities
学科领域	Chemistry
DOI	10.1002/ijc.20128
URL	查看原文
语种	英语
WOS研究方向	Chemistry
WOS类目	Chemistry, Multidisciplinary
WOS记录号	WOS:000224922500008
引用统计	正在获取...
文献类型	期刊论文
条目标识符	https://ir.ihep.ac.cn/handle/311005/239623
专题	多学科研究中心
作者单位	中国科学院高能物理研究所
第一作者单位	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	Gao XF,Yuan H,Chen ZL,et al. Theoretical studies of structures and stabilities of a new odd-numbered fullerene dimer: C-141[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2004,25(16):2023-2030.
APA	高兴发.,袁慧.,陈振玲.,赵宇亮.,Gao, XF.,...&Zhao, YL.(2004).Theoretical studies of structures and stabilities of a new odd-numbered fullerene dimer: C-141.JOURNAL OF COMPUTATIONAL CHEMISTRY,25(16),2023-2030.
MLA	高兴发,et al."Theoretical studies of structures and stabilities of a new odd-numbered fullerene dimer: C-141".JOURNAL OF COMPUTATIONAL CHEMISTRY 25.16(2004):2023-2030.