Dewar M J
Ciba Found Symp. 1978(53):107-29. doi: 10.1002/9780470720349.ch8.
The present status of attempted to calculate chemical behaviour in organic chemistry in a quantitative manner is reviewed. Results given by a new semiempirical SCF MO method (MNDO) are reported. Specific topics discussed include the calculation of molecular vibration frequencies, entropies, specific heats, entropies of activation, kinetic isotope effects, and the mechanisms of several organic reactions, in particular the Diels-Alder reaction and the Cope rearrangment.
本文综述了试图以定量方式计算有机化学中化学行为的现状。报道了一种新的半经验自洽场分子轨道方法（MNDO）给出的结果。所讨论的具体主题包括分子振动频率、熵、比热、活化熵、动力学同位素效应的计算，以及几种有机反应的机理，特别是狄尔斯-阿尔德反应和科普重排反应。
