酸アミドの電子構造について

概要

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The electronic structure of the amide has been investigated by the molecular orbital method. In the present calculation, following assumptions were made. 1) Coulomb integrals of oxygen, carbon and nitrogen atoms are proportional to electro-negativities of them. 2) Exchange integrals between adjacent two atoms are proportional to overlap integrals between them. 3) Two values of 4.1 and 3.9 are adopted as the ratio of α to β, where α and β are the coulomb and the exchange integrals in benzene respectively. Under these assumptions, the values of molecular orbital energies (E_1, E_2. E_3), the formal charge of each atom (Q_o, Q_c, Q_n) and the resonance energy (ΔEr) have been evaluated. Furthermore ultraviolet absorption spectra have been measured with acetone, acetic acid, ethyl acetate and acetylchloride as well as N-methylacetamide. As the result of these measurements, it becomes evident that the low intensity absorption band of acetone shifts to the side of shorter wave lengths when the methyl group of it is substituted by Cl atom or OH and NH_2 groups. These results can be explained by the above-mentioned theoretical consideration if this absorption band is due to the so-called n→π transition. (Received December 30, 1951)
宇宙航空研究開発機構の論文
1952-02-28