| C60加成反应的理论研究 |
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| 引用本文： | 尚贞锋,潘荫明,王海翔,赵学庄,唐敖庆.C60加成反应的理论研究[J].高等学校化学学报,1999,20(3):432-437. |
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| 作者姓名： | 尚贞锋 潘荫明 王海翔 赵学庄 唐敖庆 |
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| 作者单位： | 1. 南开大学化学系,天津,300071
2. 吉林大学理论化学研究所,长春,130023 |
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| 摘 要： | 用ＡＭ１方法研究了Ｃ６０与醌并二烯加成反应的机理，并对反应的过渡态及加成产物的构型进行了优化。研究发现，醌并二烯与Ｃ６０的加成是协同进行的，反应的活化能较低；
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| 关 键 词： | 加成反应 协同机理 |
Theoretical Study on the Addition Reaction Mechanisms of C60 |
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| SHANG Zhen-Feng,PAN Yin-Ming,WANG Hai-Xiang,ZHAO Xue-Zhuang,TANG Ao-Qing.Theoretical Study on the Addition Reaction Mechanisms of C60[J].Chemical Research In Chinese Universities,1999,20(3):432-437. |
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| Authors: | SHANG Zhen-Feng PAN Yin-Ming WANG Hai-Xiang ZHAO Xue-Zhuang TANG Ao-Qing |
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| Abstract: | Detailed AM1 calculation is reported for the reaction mechanism of C\-\{60\} with \{\%o\%\|quinodimethanes\}. The geometries of products and transition states have been optimized. The result show that the reaction of C\-\{60\} with \%o\%\|quinodimethanes has a concerted mechanism. Frontier orbital theory was used to study the reactivity of dienes and it was found that the reaction was controlled by the LUMO of C\-\{60\}.\= |
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| Keywords: | C60 AM1 |
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