期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 110, 期 20, 页码 6540-6544出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp055849m
关键词
-
Acid-base dissociation constants (pK(a) values) are important in understanding the chemical, environmental and toxicological properties of molecules. Though various methods have been developed to predict pKa by experimental and theoretical models, prediction of pKa is still complicated. Hence, a new approach for predicting pKa using the group philicity concept has been attempted. Presence of known functional groups in a molecule is utilized as the most important indicator to predict pKa. The power of this descriptor in describing pKa for the series of carboxylic acids, various substituted phenols, anilines, phosphoric acids, and alcohols is probed. Results reveal that the group electrophilicity is suitable for effectively predicting the pK(a) values.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据