| C_2H_5C_（60）H的加成产物的结构和光谱性质的量子化学研究 |
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| 引用本文： | 滕启文,封继康,吴师,孙家钟.C_2H_5C_（60）H的加成产物的结构和光谱性质的量子化学研究[J].高等学校化学学报,1995(10). |
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| 作者姓名： | 滕启文 封继康 吴师 孙家钟 |
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| 作者单位： | 吉林大学化学系，吉林大学理论化学研究所 |
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| 基金项目： | 国家自然科学基金,吉林大学理论化学计算国家重点实验室、分子光谱与分子结构开放实验室资助 |
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| 摘 要： | 用ＩＮＤＯ系列方法对Ｃ_２Ｈ_５Ｃ_（６０）Ｈ的１，２－加成和１，４－加成两种产物异构体的结构进行了理论研究，结果表明１，２－Ｃ_２Ｈ_５Ｃ_（６０）Ｈ具有Ｃｓ对称性，１，４－Ｃ２Ｈ５Ｃ６０Ｈ没有任何对称性，１，２－Ｃ_２Ｈ_５Ｃ_（６０）Ｈ的总能量比１，４－Ｃ_２Ｈ_５Ｃ_（６０）Ｈ的低。以此优化构型为基础，计算了两种产物异构体的电子吸收光谱，讨论了其光谱红移的原因，同时对产物的ＮＭＲ谱进行了探讨。
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| 关 键 词： | C_2H_5C_（60）H，INDO，电子光谱，NMR谱 |
Quantum Chemical Studies on the Structures and Spectra for the Addition Product C_2H_5C_(60)H |
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| TENG Qi-Wen, FENG Ji-Kang, WU Shi, SUN Chia-Chong.Quantum Chemical Studies on the Structures and Spectra for the Addition Product C_2H_5C_(60)H[J].Chemical Research In Chinese Universities,1995(10). |
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| Authors: | TENG Qi-Wen FENG Ji-Kang WU Shi SUN Chia-Chong |
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| Abstract: | The INDO series of methods have been used to study the structures for two kinds of isomers, which are 1,2-addition and 1,4-addition of the product C2H5C60H. It is indicated that 1,2-C2H5C60H has the Cs symmetry, but 1,4-C2H5C60H has no symmetries, furthermore the total energy of 1,2-C2H5C60H isomer is lower than that of 1,4-C2H5C60H. The electronic spectra for both the isomers have been calculated based on the optimized geometries and the reason for the red-shift of the spectra has been discussed. Meanwhile the NMR spectra of both the isomers have been explored. |
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| Keywords: | C_2H_5C_(60)H INDO Electronic spectra NMR spectra |
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