| 自由基C59N及双体(C59N)2的理论研究 |
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| 引用本文： | 田维全,封继康,任爱民,葛茂发,李志儒,黄旭日. 自由基C59N及双体(C59N)2的理论研究[J]. 化学学报, 1998, 56(7): 636-643 |
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| 作者姓名： | 田维全 封继康 任爱民 葛茂发 李志儒 黄旭日 |
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| 作者单位： | 吉林大学理论化学计算国家重点实验室,长春,130023 |
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| 基金项目： | 国家自然科学基金，高等学校博士学科点专项科研项目，吉林大学分子结构及谱学开放实验室基金，29573104，，，，， |
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| 摘 要： | 用INDO系列方法对自由基C59N及双体(C59N)2进行了理论研究,结果表明: N的掺入使C60笼发生畸变, N向笼外突出, 碳氮6-6键上的C自旋密度较大, 两C59N自由基在这个碳上以C-C单键连接形成双体为C2h, C2v对称性。其中C2v构型更稳定, 且N与附近的三个碳均以单键连接。理论计算的电子光谱与实验吻合较好。(C59N)2易分解为单体C59N。
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| 关 键 词： | 笼状结构 微分重叠间忽略近似 电子光谱 富勒烯 氮化碳 |
| 修稿时间： | 1997-02-12 |
Theoretical studies on radical C59N and its dimer (C59N)2 |
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| TIAN Wei-Quan,FENG Ji-Kang,RENAi Min,GE Mao-Fa,LI Zhi-Ru,HUANG Xue-Ri. Theoretical studies on radical C59N and its dimer (C59N)2[J]. Acta Chimica Sinica, 1998, 56(7): 636-643 |
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| Authors: | TIAN Wei-Quan FENG Ji-Kang RENAi Min GE Mao-Fa LI Zhi-Ru HUANG Xue-Ri |
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| Abstract: | Computation on radical C59N dimer (C59N)2 by INDO series methods suggests that the introduction of N atom into C60 distorts the cage with the N atom stretching out from the cage, the carbon in the 6 - 6 bond of C and N has large electron density, where two radicals bind to form dimer (C59N)2 with C2v and C2h symmetry. The C2v isomer is more stable than the C2h and the N atom binds with the connected carbons by single bond. The calculated electronic spectrum is consistent well with that of experiment. The dimer (C59N)2 readily dissociates to the monomer. |
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| Keywords: | C_(59)N (C_(59)N)_2 dimer dldctronic spectrum |
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