Carbon-13 Chemical Shifts of Aliphatic Systems. II. On the CNDO/2 Calculation and C-13 Chemical Shift of Substituted Methane Series
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概要
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The eigenvalues and eigenvectors of the MeR (R=F, OH, NH_2,Me, H, CN, CHO and NO_2) series were presented by the CNDO/2 method. There values were applied to the theoretical treatment of C-13 chemical shift under the three conditions, namely, (2) ΔE=10 eV, (b) ΔE=the ionization potential, (c) ΔE=ε_i-ε_j, and compared with the experimental data. Of the three conditions, the method (a)and (b) afford the perturbation effect of the substituent group.
- 社団法人日本薬学会の論文
- 1972-12-25
著者
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鈴木 美代子
Faculty Of Pharmaceutical Sciences Osaka University
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佐々木 喜男
Faculty of Pharmaceutical Sciences, Osaka University
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佐々木 喜男
Faculty Of Pharmaceutical Sciences Osaka University
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