| Theoretical studies on structures and UV-Vis spectra of C_(70)O |
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| 作者姓名： | 滕启文 吴师 赵学庄 唐敖庆 封继康 |
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| 作者单位： | Department of Chemistry，Nankai University，Tianjin 300071，China，Department of Chemistry，Nankai University，Tianjin 300071，China，Department of Chemistry，Nankai University，Tianjin 300071，China，Institute of Theoretical Chemistry，Jilin University，Changchun 130023，China，Institute of Theoretical Chemistry，Jilin University，Changchun 130023，China |
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| 基金项目： | supported by the National Natural Science Foundation of China |
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| 摘 要： | Systematic studies on eight isomers of C70O were performed by means of INDO methods It has been indicated that the O atom is mainly added to the C1-C2 or C3-C3 bond and an epoxide feature with C1 symmetry is formed.Based on the optimized geometries,the UV-Vis spectra were calculated.It has been found that the main peaks of C70O resemble those of C70 and the characteristic absorptions beyond 460 nm are produced,which is m agree ment with the experimental results.Theoretical assignments about the absorptions were carried out and the reason for the red-shift of the absorptions was discussed.C70O is probably composed of four isomers according to the calculated results.
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Theoretical studies on structures and UV-Vis spectra of C_(70)O |
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| TENG Qiwen WU Shi,ZHAO Xuezhuang.Theoretical studies on structures and UV-Vis spectra of C_(70)O[J].Science in China(Chemistry),1997(1). |
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| Authors: | TENG Qiwen WU Shi ZHAO Xuezhuang |
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| Abstract: | Systematic studies on eight isomers of C70O were performed by means of INDO methods It has been indicated that the O atom is mainly added to the C1-C2 or C3-C3 bond and an epoxide feature with C1 symmetry is formed.Based on the optimized geometries,the UV-Vis spectra were calculated.It has been found that the main peaks of C70O resemble those of C70 and the characteristic absorptions beyond 460 nm are produced,which is m agree ment with the experimental results.Theoretical assignments about the absorptions were carried out and the reason for the red-shift of the absorptions was discussed.C70O is probably composed of four isomers according to the calculated results. |
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| Keywords: | C70O UV-Vis spectra INDO |
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