Statistical Analysis of Substituent Effects on pKa of Aniline
Abstract
In this study, the effects of geometric and electronic factors on the pKa values of aniline derivatives were investigated by statistical methods. The effects formed by the binding of different substituents to the phenyl ring were evaluated through the parameters of C-N bond length, CCNH angle, which is the angle between the benzene ring and the NH2 group, electronegativity and distance group. According to the results obtained from the study; It was determined that C-N bond length and CCNH angle showed the strongest positive effects on pKa. It was observed that electronegative groups had a significant but negative effect on pKa. However, no significant effect was found with distance group. These results emphasize the importance of geometric and electronic factors in pKa optimization and provide applicable information in chemical design and drug development processes.
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