期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 39, 期 2, 页码 117-129出版社
WILEY
DOI: 10.1002/jcc.25090
关键词
Density functional theory; Molecular acidity-Information theory; Molecular electrostatic potential; Natural atomic orbital
资金
- National Natural Science Foundation of China [21503076]
- Hunan Provincial Natural Science Foundation of China [2017JJ3201]
- Scientific Research Fund of Hunan Provincial Education Department [17C0949]
Molecular acidity is one of the important physiochemical properties of a molecular system, yet its accurate calculation and prediction are still an unresolved problem in the literature. In this work, we propose to make use of the quantities from the information-theoretic (IT) approach in density functional reactivity theory and provide an accurate description of molecular acidity from a completely new perspective. To illustrate our point, five different categories of acidic series, singly and doubly substituted benzoic acids, singly substituted benzenesulfinic acids, benzeneseleninic acids, phenols, and alkyl carboxylic acids, have been thoroughly examined. We show that using IT quantities such as Shannon entropy, Fisher information, Ghosh-Berkowitz-Parr entropy, information gain, Onicescu information energy, and relative Renyi entropy, one is able to simultaneously predict experimental pKa values of these different categories of compounds. Because of the universality of the quantities employed in this work, which are all density dependent, our approach should be general and be applicable to other systems as well. (C) 2017 Wiley Periodicals, Inc.
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