Additions of Cyclopentadiene to a Dissymmetric Maleic Anhydride: Semiempirical Calculations of Their Thermodynamics and Kinetics

Liang-Hsuan Kuo; Zdenek Slanina; Teh-Chang Chou

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Additions of Cyclopentadiene to a Dissymmetric Maleic Anhydride: Semiempirical Calculations of Their Thermodynamics and Kinetics

机译：不对称马来酸酐中环戊二烯的加成：其热力学和动力学的半经验计算

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There are four conceivable products of the title addition, however only two of them have been prepared. MNDO, AM1, and PM3 quantum-chemical computations have been used in order to rationalize the observation. Activated complexes have been computed for the four possible additions and it was found that one C-C bond rather than two is created on the path from the reactants to the activated complex (the C-C bond varies between 1.70 and 1.87 A). Only one activated complex has been localized on each reaction path. The two types of products observed in experiment are computed to be both thermodynamically more stable and kinetically more feasible, and hence the computations agree with the observations.

机译：有四种可能的标题添加产品，但是仅准备了其中两种。为了使观测合理化，已经使用了MNDO，AM1和PM3量子化学计算。计算出四种可能的加成物的活化配合物，发现在从反应物到活化配合物的路径上产生一个C-C键而不是两个（C-C键在1.70和1.87 A之间变化）。在每个反应路径上仅定位一种活化的复合物。计算出在实验中观察到的两种类型的产品在热力学上更稳定，在动力学上更可行，因此计算结果与观察结果一致。

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《Zeitschrift fur Naturforschung. A, A journal of physical sciences》 |1996年第11期|p.1134-1138|共5页
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Liang-Hsuan Kuo; Zdenek Slanina; Teh-Chang Chou;
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Additions of Cyclopentadiene to a Dissymmetric Maleic Anhydride: Semiempirical Calculations of Their Thermodynamics and Kinetics

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