Theoretical study of a hybrid type dumbbell-like fullerene dimer C 60=C=C70

Xingfa Gao; Yuliang Zhao; Hui Yuan; Zhenling Chen; Zhifang Chai

doi:10.1016/j.cplett.2005.10.092

Theoretical study of a hybrid type dumbbell-like fullerene dimer C ₆₀=C=C₇₀

Xingfa Gao, Yuliang Zhao, Hui Yuan, Zhenling Chen, Zhifang Chai

Research output: Contribution to journal › Article › peer-review

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Abstract

A recently synthesized new molecule C₁₃₁ (C₆₀CC ₇₀) is studied using the MNDO, AM1, PM3 and B3LYP methods. [6.6]-8 isomer is the most stable structure of C₁₃₁. To create C ₆₀CC₇₀, the C₇₀ cage thermodynamically prefers to open bond at the equatorial region. The strain analysis performed for the pristine C₇₀ (D_5h) and C₇₀ in C₁₃₁ revealed that the cycloaddition reaction occurring with the equatorial C-C bond can lead to a larger strain release than occurring with the polar C-C bond of C₇₀. The results provide new insights to understand the observations of C₆₀CC₇₀ as well as the previously reported C ₇₀CC₇₀ and C₇₀O.

Original language	English (US)
Pages (from-to)	24-29
Number of pages	6
Journal	Chemical Physics Letters
Volume	418
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2005.10.092
State	Published - Jan 25 2006

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/j.cplett.2005.10.092

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title = "Theoretical study of a hybrid type dumbbell-like fullerene dimer C 60=C=C70",

abstract = "A recently synthesized new molecule C131 (C60CC 70) is studied using the MNDO, AM1, PM3 and B3LYP methods. [6.6]-8 isomer is the most stable structure of C131. To create C 60CC70, the C70 cage thermodynamically prefers to open bond at the equatorial region. The strain analysis performed for the pristine C70 (D5h) and C70 in C131 revealed that the cycloaddition reaction occurring with the equatorial C-C bond can lead to a larger strain release than occurring with the polar C-C bond of C70. The results provide new insights to understand the observations of C60CC70 as well as the previously reported C 70CC70 and C70O.",

author = "Xingfa Gao and Yuliang Zhao and Hui Yuan and Zhenling Chen and Zhifang Chai",

note = "Funding Information: The authors are grateful to Dr. Xiangqian Hu, College of Chemistry and Molecular Engineering, Peking University for important assistance in using the computational equipment, and Prof. Yuanfang Liu and Prof. Xiangyun Wang for discussions. We acknowledge the funding supports from National Natural Science Foundation of China (10490180 and 90406024), National Science Fund for Distinguished Young Scholars, Ministry of Science and Technology (2005CB724703), National Center for Nanoscience and Nanotechnology and Chinese Academy of Sciences. Copyright: Copyright 2008 Elsevier B.V., All rights reserved.",

year = "2006",

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day = "25",

doi = "10.1016/j.cplett.2005.10.092",

language = "English (US)",

volume = "418",

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T1 - Theoretical study of a hybrid type dumbbell-like fullerene dimer C 60=C=C70

AU - Gao, Xingfa

AU - Zhao, Yuliang

AU - Yuan, Hui

AU - Chen, Zhenling

AU - Chai, Zhifang

N1 - Funding Information: The authors are grateful to Dr. Xiangqian Hu, College of Chemistry and Molecular Engineering, Peking University for important assistance in using the computational equipment, and Prof. Yuanfang Liu and Prof. Xiangyun Wang for discussions. We acknowledge the funding supports from National Natural Science Foundation of China (10490180 and 90406024), National Science Fund for Distinguished Young Scholars, Ministry of Science and Technology (2005CB724703), National Center for Nanoscience and Nanotechnology and Chinese Academy of Sciences. Copyright: Copyright 2008 Elsevier B.V., All rights reserved.

PY - 2006/1/25

Y1 - 2006/1/25

N2 - A recently synthesized new molecule C131 (C60CC 70) is studied using the MNDO, AM1, PM3 and B3LYP methods. [6.6]-8 isomer is the most stable structure of C131. To create C 60CC70, the C70 cage thermodynamically prefers to open bond at the equatorial region. The strain analysis performed for the pristine C70 (D5h) and C70 in C131 revealed that the cycloaddition reaction occurring with the equatorial C-C bond can lead to a larger strain release than occurring with the polar C-C bond of C70. The results provide new insights to understand the observations of C60CC70 as well as the previously reported C 70CC70 and C70O.

AB - A recently synthesized new molecule C131 (C60CC 70) is studied using the MNDO, AM1, PM3 and B3LYP methods. [6.6]-8 isomer is the most stable structure of C131. To create C 60CC70, the C70 cage thermodynamically prefers to open bond at the equatorial region. The strain analysis performed for the pristine C70 (D5h) and C70 in C131 revealed that the cycloaddition reaction occurring with the equatorial C-C bond can lead to a larger strain release than occurring with the polar C-C bond of C70. The results provide new insights to understand the observations of C60CC70 as well as the previously reported C 70CC70 and C70O.

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

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Theoretical study of a hybrid type dumbbell-like fullerene dimer C ₆₀=C=C₇₀

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