The way of stabilizing non-IPR fullerenes and structural elucidation of C54Cl8

	The way of stabilizing non-IPR fullerenes and structural elucidation of C54Cl8
	Gao XF(高兴发); Zhao YL(赵宇亮); Gao, XF; Zhao, YL
刊名	JOURNAL OF COMPUTATIONAL CHEMISTRY
	2007
卷号	28 期号:4 页码:795-801
关键词	C54Cl8 fullerenes nanostructures non-IPR stabilities
通讯作者	Chinese Acad Sci, Inst High Energy Phys, Lab Bioenvironm Effects Nanomat & Nanosafety, Beijing 100049, Peoples R China ; Grad Univ Chinese Acad Sci, Dept Chem & Chem Engn, Beijing 100049, Peoples R China ; Natl Ctr Nanosci & Technol China, Beijing 100080, Peoples R China
英文摘要	Recently, a new non-IPR chlorofullerene C54Cl8 was isolated experimentally (Science 2004, 304, 699). To explore the ways to stabilize non-IPR fullerenes, the authors studied all of the possible isomers Of C-54 fullerene and some of the C54Cl8 isomers at PM3, B3LYP/3-21G, and B3LYP/6-31G* levels. Combined with analysis of pentagon distributions, bond resonance energies, and steric strains, C-54:540 with the least number of 5/5 bonds was determined to be the thermodynamically best isomer for the C54Cl8. Based on C-54:540, the most probable structure of the experimental C54Cl8 was elucidated. The results suggested one of the necessary conditions of stabilizing non-IPR fullerenes: chemical derivatizations of either endohedral complexation or exohedral addition need to sufficiently stabilize all of the kinetically unstable 5/5 bonds of the cages. (C) 2007 Wiley Periodicals, Inc.
学科主题	Chemistry
类目[WOS]	Chemistry, Multidisciplinary
研究领域[WOS]	Chemistry
原文出处	SCI
语种	英语
WOS记录号	WOS:000244116200008
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/238504]
专题	高能物理研究所_多学科研究中心高能物理研究所_加速器中心
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,Zhao YL,Gao, XF,et al. The way of stabilizing non-IPR fullerenes and structural elucidation of C54Cl8[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2007,28(4):795-801.
APA	高兴发,赵宇亮,Gao, XF,&Zhao, YL.(2007).The way of stabilizing non-IPR fullerenes and structural elucidation of C54Cl8.JOURNAL OF COMPUTATIONAL CHEMISTRY,28(4),795-801.
MLA	高兴发,et al."The way of stabilizing non-IPR fullerenes and structural elucidation of C54Cl8".JOURNAL OF COMPUTATIONAL CHEMISTRY 28.4(2007):795-801.