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| Theoretical Study of the C_(60)O_3 Isomers | |
| 引用本文： | 潘荫明,唐敖庆,等. Theoretical Study of the C_(60)O_3 Isomers[J]. 结构化学, 1998, 17(1): 52-56 |
| 作者姓名： | 潘荫明 唐敖庆 等 |
| 作者单位： | WANG Hai-Xiang; PAN Yin-Ming; SHANG Zheng-Feng;CAI Zun-Sheng ;ZHAO Xue-Zhuang(Department of Chemistry，Nankai University，Tianjin，300071 China)TANG Ao-Qin ;FENG Ji-Kang(Institute Of Theoretical Chemistry，Jilin University，Changchun，130023 China) |
| 摘 要： | WiththepreparationandisolationofC,,O.'moreandmoreattentionwaspaidtotheirstructuresandpropertiest').WooddetectedC,,O.firstwhentheypreparedC,,byvaporizinggraphite").Fromthenon,thelaboratoriesallovertheworldhavepreparedC6,O.byvariousmethodssuchasPhotoxidationt2-4),Electrochemicaloxi-dation[si,Ozonizationt7.83andChemicaladditiont6'12-14iandsoon.Accordingtothefollow-uptheoreticalstudiesforC,,O.,itisindicatedthattherearetwoisomersofC,,O:eithertheoxygenatomislocatedoverthe6/6bondtogeneratethe6/… |
| 关 键 词： | 理论研究 电子光谱 C60O3 富勒烯 氧化物 同分异构体 |
Theoretical Study of the C60O3 Isomers |
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| WANG Hai-Xiang, PAN Yin-Ming, SHANG Zheng-Feng,CAI Zun-Sheng ,ZHAO Xue-Zhuang. Theoretical Study of the C60O3 Isomers[J]. Chinese Journal of Structural Chemistry, 1998, 17(1): 52-56 | |
| Authors: | WANG Hai-Xiang PAN Yin-Ming SHANG Zheng-Feng CAI Zun-Sheng ZHAO Xue-Zhuang |
| Affiliation: | [1]DepartmentofChemistry,NankaiUniversity,Tianjin,300 [2]DepartmentofChemistry,NankaiU |
| Abstract: | The structure optimization was done at the PM3 and AMI levels forthe C60O3(6/6 addition) isomers generated by adding one oxygen atom to the most sta-ble C60O3 (6/6 addition). It is found that the most stable structures are those with threeoxygen atoms added on the adjacent 6/6 bonds of C60 as closely as possible but not onthe same six-ring. We calculated the electronic spectra of the optimized structures byuse of INDO/CI method. |
| Keywords: | C_(60)O_3 AM1 PM3 electronic spectra |
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