酸解離定数, DV-Xα分子軌道法, p-メチルフェノール
The acid dissociation constant (pKa) is an index for quantitatively expressing the strength of the acid. The pKa values are used not only in the field of an organic chemistry, but also in various fields e.g., biology, pharmacodynamics, pharmaceutical design, and toxicity studies, etc.. It is a very important physical quantity in dealing with the chemical substance. However, it is difficult that theoretically prediction of the pKa value of the molecule having a complex structure. The purpose of this study is developing a new method for predicting the pKa value using the electronic theory. We calculated the electronic states of 20 para-substituted phenol molecules using DV-Xα molecular orbital method. In addition, we analyzed the net charge on each oxygen atom in OH group and the BOP between the O-H bond.
