複合体に関する研究(第18報)酸アミド類の溶解補助作用と量子化学的性質その3

概要

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In order to clarify the ability of complex formation and solubilizing action of acid amides, quantum chemical approach using semi-empirical Pariser-Parr-Pople method was made and the following results were obtained. 1) On the basis of molecular orbital considerations, it was expected that acid amides act as electron acceptors and the solubilizates act as electron donors. 2) Formation constants of complexes had a linear relationship with energy levels of the lowest-vacant molecular orbitals (εlv) of acid amides. These results calculated by using the Pariser-Parr-Popple method agreed well with those obtained by Huckel method. The Huckel method was used to elucidate the structure of solubilizer-solubilizate complexes, and stabilization energy obtained from the formation of complexes was calculated by using the purturbation method. It was recognized that the formation constant of complexes had a linear relationship with the stabilization energy, and the correlation coefficient was 0.87.
社団法人日本薬学会の論文
1973-06-25