| Study of Two Puzzled Questions on the Fullerene C_（70）：A First-principles Study |
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| 引用本文： | 陈林刚,陈勇,李浩宏,李奕,李俊篯.Study of Two Puzzled Questions on the Fullerene C_（70）：A First-principles Study[J].结构化学,2011,30(4):464-469. |
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| 作者姓名： | 陈林刚 陈勇 李浩宏 李奕 李俊篯 |
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| 作者单位： | CHEN Lin-Gang,CHEN Yong,LI Hao-Hong,LI Yi(Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China);LI Jun-Qian(Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China;State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, China) |
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| 基金项目： | supported by the National Natural Science Foundation of China (No.21073034); the State Key Laboratory of Structural Chemistry (No.20090060) |
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| 摘 要： | The cycloaddition reactions of NH to different bonds on C70 have been studied by the first-principles calculations.The results indicate that the reactivity of cycloaddition reactions is determined by the directional curvature,KD,and the larger binding energy of Eb on the bond C5-C'5 can be ascribed to the unique bond which can be treated as the shortest bond of(5.5)-SWCNT in the four 6,6] ring fusion bonds.This work also discloses that the energy gap of different spin states is decided by the electronic density,and that of the frontier obitals for the bond C5-C'5 is larger than the value for the C4-C'4 bond.Furthermore,the transition state investigation of the two bond addition reactions provides a reaction barrier of 11.10 kcal/mol for the NH cycloaddition to the C5-C'5 bond;whereas,the addition reaction on C4-C'4 is a spontaneous pathway.Herein,the dynamics effect illustrates the 2+1] cycloaddition reaction on the equatorial C5-C'5 bond to be unfavorable.
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| 关 键 词： | 第一原理计算 环加成反应 单壁碳纳米管 反应过渡态 电子密度 动态效果 债券 C5 |
Study of Two Puzzled Questions on the Fullerene C_(70):A First-principles Study |
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| CHEN Lin-Gang,CHEN Yong,LI Hao-Hong,LI Yi,LI Jun-Qian.Study of Two Puzzled Questions on the Fullerene C_(70):A First-principles Study[J].Chinese Journal of Structural Chemistry,2011,30(4):464-469. |
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| Authors: | CHEN Lin-Gang CHEN Yong LI Hao-Hong LI Yi LI Jun-Qian |
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| Institution: | 1. Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
2. Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China;State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, China |
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| Abstract: | The cycloaddition reactions of NH to different bonds on C70 have been studied by the first-principles calculations.The results indicate that the reactivity of cycloaddition reactions is determined by the directional curvature,KD,and the larger binding energy of Eb on the bond C5-C?5 can be ascribed to the unique bond which can be treated as the shortest bond of(5.5)-SWCNT in the four 6,6] ring fusion bonds.This work also discloses that the energy gap of different spin states is decided by the electronic density,and that of the frontier obitals for the bond C5-C?5 is larger than the value for the C4-C?4 bond.Furthermore,the transition state investigation of the two bond addition reactions provides a reaction barrier of 11.10 kcal/mol for the NH cycloaddition to the C5-C?5 bond;whereas,the addition reaction on C4-C?4 is a spontaneous pathway.Herein,the dynamics effect illustrates the 2+1] cycloaddition reaction on the equatorial C5-C?5 bond to be unfavorable. |
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| Keywords: | C70 first-principles cycloaddition directional curvature theory(DCT) |
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