pKaの理論的予測と励起効果

西田圭佑, 佐藤大樹, 石井知彦, 坂根弦太

量子化学
O-2stn
The acid dissociation constant(pKa) is an important parameter related to the stability and chemical reaction of natural substances. Since strength has conventionally been considered only with electron donationg or electron withdrawing porperties by empirical substituents, the strength of an acid could not quantitatively predict the strength of an acidic compound having a complex structure. In this study, we study the correlation between the molecular structure and the pKa value of the acid through the discussion using the theory of electronics to study a method that enables quantitative prediction of pKa of a substance. In addition, we present a method to concretely predict the pKa using multiple regression analysis which is one of statistical methods. In that case, the value of the net charge of the atom was used as a parameter. If we can quantitatively predict the pKa of a substance, we can predict the absorption rate of the drug in the human body in advance by using the pH partitioning hypothesis.

Bulletin of the Society for Discrete Variational Xα

The Society for Discrete Variational Xα

31

1&2

43

47