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
刊名JOURNAL OF COMPUTATIONAL CHEMISTRY
2004
卷号25期号:16页码:2023-2030
关键词C-141 calculations B3LYP structures stabilities
学科分类Chemistry
DOI10.1002/ijc.20128
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
英文摘要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.
类目[WOS]Chemistry, Multidisciplinary
研究领域[WOS]Chemistry
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语种英语
WOS记录号WOS:000224922500008
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文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/239623
专题中国科学院高能物理研究所_多学科研究中心_期刊论文
中国科学院高能物理研究所_加速器中心
中国科学院高能物理研究所_多学科研究中心
作者单位中国科学院高能物理研究所
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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.
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