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| 基本情報 |
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| 氏名 |
坂根 弦太 |
| 氏名（カナ） |
ｻｶﾈ ｹﾞﾝﾀ |
| 氏名（英語） |
Sakane Genta |
| 所属 |
機構 教育推進機構 基盤教育ｾﾝﾀｰ 科学技術教育部門 |
| 職名 |
教授 |
| researchmap研究者コード |
1000194578 |
| researchmap機関 |
岡山理科大学 |
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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
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