| C60O2可能异构体的结构,电子光谱和NMR谱的理论研究 |
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| 引用本文： | 田维全 封继康. C60O2可能异构体的结构,电子光谱和NMR谱的理论研究[J]. 高等学校化学学报, 1997, 18(7): 1125-1130 |
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| 作者姓名： | 田维全 封继康 |
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| 作者单位： | 吉林大学化学系!长春，130023(田维全，葛茂发，任爱民，李志儒)，吉林大学理论化学研究所，长春，130023(封继康)，吉林大学理论化学研究所，!长春，130023(孙家锺) |
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| 基金项目： | 国家自然科学基金，国家教育委员会博士点专项基金，吉林大学理论化学计算国家重点实验室和吉林大学超分子结构谱学开放验室资助 |
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| 摘 要： | 用ＩＮＤＯ系列方法研究Ｃ６０Ｏ２可能异构体的结构，两个氧原子分别加在两个六元环相邻边或五六元环相邻边形成环氧结构，为Ｃｓ对称性，得６种可能构型，计算表明，两个氧原子加在同个六元环的六六元环相邻边所形成环氧结构Ｃｓ构型最稳定，环氧处Ｃ－Ｃ键不断开，与实验结果一致，其电子光谱计算结果亦与实验值相吻合，这种Ｃｓ构环氧结构所在六元环上的另一个Ｃ－Ｃ键有大的键序，为高活性位置，因此Ｃ６０Ｏ２可能有较好的化学
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| 关 键 词： | 结构 电子光谱 NMR谱 碳60 异构体 |
Theoretical Studies on the Structures and Electronic Spectra and NMR Spectra of Various Possible Isomers of C_(60)O_2 |
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| TIAN Wei-Quan,FENG Ji-Kang,GE Mao-Fa,REN Ai-Min,LI Zhi-Ru,SUN Chia-Chung. Theoretical Studies on the Structures and Electronic Spectra and NMR Spectra of Various Possible Isomers of C_(60)O_2[J]. Chemical Research In Chinese Universities, 1997, 18(7): 1125-1130 |
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| Authors: | TIAN Wei-Quan FENG Ji-Kang GE Mao-Fa REN Ai-Min LI Zhi-Ru SUN Chia-Chung |
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| Abstract: | Intermediate Neglect Differential Overlap (INDO) calculations were employed to study the six possible isomers of C60O2,the two oxygens were added to the edges 6-6 ring or the 5-6 ring to form an epoxide structure with C5 symmetry.The calculation results indicate that the structure of C60O2 in which the two oxygen atoms are added to the two double-bonds of the same six-membered ring to form epoxide is the most stable,and the C-C bonds of epoxide are not broken.The calculated electronic spectra are in good agreement with recent experimental results.The C-C bond in the hexagon of epoxide in C60O2(C5) has a large bond order with a high activity and maybe C60O2 has a high reactivity. |
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| Keywords: | C_(60)O_2(C_s) Structure Electronic spectra ~(13)C NMR |
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