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Investigation on the Reaction Barriers of He+C-60 reversible arrow (He@C-60)
Xu Zhijin; Yan Jimin
1995
Source PublicationACTA PHYSICO-CHIMICA SINICA
ISSN1000-6818
Volume11Issue:4Pages:346-350
AbstractThe reaction barriers of (He + C-60 reversible arrow (He@C-60)) have been calculated by the quantum-chemical method EHMO/ASED in the following four paths: (1) penetrate through the pentagon on the C-60 cage; (2) penetrate through the hexagon on the C-60 cage; (3) penetrate through the short bond; (4) penetrate through the long bond. Corresponding to each path, there are two choices: (a) while He penetrate C-60 cage, the distances of the C's which are the most adjacent to He are changed with a planar extension and a concerned window is formed; (b) while He penetrate C-60 cage, the distances of the C's which are the most adjacent to He are changed with a spherical extension and a concerned window is formed. The results are given in Figs. 1-2 and Tables 1-2. It is shown that the reaction through path (4) with choice (a) has the least reaction barrier, being optimum. At that case, a window of 9-membered ring is formed. Because the window extension of C6H6 is more free than that of C-60, the barrier of He penetrating through C6H6 will be lower than that of He penetrating through C-60.
KeywordC-60 (He@(60)) Mechanism Of Reaction (he+c-60) Penetration Barrier Of C-60.
DOI10.3866/PKU.WHXB19950412
Indexed BySCI
Language英语
WOS IDWOS:000207590300012
PublisherPEKING UNIV PRESS
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/72354
Collection中国科学院化学研究所
Corresponding AuthorXu Zhijin
AffiliationAcad Sinica, Inst Chem, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Xu Zhijin,Yan Jimin. Investigation on the Reaction Barriers of He+C-60 reversible arrow (He@C-60)[J]. ACTA PHYSICO-CHIMICA SINICA,1995,11(4):346-350.
APA Xu Zhijin,&Yan Jimin.(1995).Investigation on the Reaction Barriers of He+C-60 reversible arrow (He@C-60).ACTA PHYSICO-CHIMICA SINICA,11(4),346-350.
MLA Xu Zhijin,et al."Investigation on the Reaction Barriers of He+C-60 reversible arrow (He@C-60)".ACTA PHYSICO-CHIMICA SINICA 11.4(1995):346-350.
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