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对唐敖庆关于周环反应的HMO模型引入了一些改进以用于计算活化能.改进的关键在于使模型反映中间态平面性的变化.对于37个反应,包括牵涉到四元、六元和八元环的电环反应、Diels-Alder反应以及Cope重排,计算值相对于实验值的根均方误差为5.1千卡.一些系列的定性规律在计算中得到良好的重现.
Tang Aoqing introduced some improvements for the HMO model of the pericyclic reaction to calculate the activation energy.The key to the improvement is to make the model reflect the change of the intermediate state planarity.For 37 reactions including those involving four, six and eight yuan Ring ring reaction, Diels-Alder reaction and Cope rearrangement, the root mean square error of the calculated value relative to the experimental value is 5.1 kcal. Some series of qualitative laws are well reproduced in the calculation.