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本文在量子力學的單電子旋光理論的鄰近作用問題上,作了如下的貢獻: 1.指出旋光度應由分子中各化學鍵,而不是分子中各原子(如像前人所假定的)對於生色團電子的微擾作用來計算,兩者的主要不同點在於是否考慮鍵的多極矩。 2.建議在旋光度的計算中,共價單鍵可以看作是由兩個處於鍵端的正電荷和一個以單中心狀態函數,表示出來的電子雲所組成。根據這個假定計算了環戊酮的甲基衍生物的旋光度,其結果與實驗值甚爲一致(詳見結果討論)。 3.計算結果證明甲基的內旋轉對於旋光度的影響很大,例如順式和反式構型的3-甲基環戊酮的旋光度,應分別為+44°和-30°。 4.指定了3-甲基環戊酮的絕對構型,其結果Eyring所指定者相反。
In this paper, we make the following contributions to the problem of the near-field effect of the single electron spin theory in quantum mechanics: 1. It is pointed out that the optical rotation should be based on the chemical bonds in the molecule rather than the atoms in the molecule (as assumed previously) The main difference between the two is the consideration of the multipole moment of the bond. 2. It is suggested that in the calculation of optical rotation, a single covalent bond can be considered as consisting of two positive charges at the bond end and an electron cloud represented by a single central state function. Based on this assumption, the optical rotation of the methyl derivatives of cyclopentanone was calculated and the results were in good agreement with the experimental values (see results discussion for details). The calculated results show that the internal rotation of methyl group has a great influence on the optical rotation. For example, the optical rotation of 3-methylcyclopentanone in cis and trans configuration should be + 44 ° and -30 °, respectively. 4. Specify the absolute configuration of 3-methylcyclopentanone, the result of which is the opposite of what is specified by Eyring.