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运用概念密度泛函理论和信息论方法定量描述胺类分子的分子碱度
作者单位:1. College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha 410081, P. R. China;2. School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, P. R. China;3. Research Computing Center, University of North Carolina, Chapel Hill, NC 27599-3420, USA
基金项目:the National Natural Science Foundation of China(21503076);the Hunan Provincial Natural Science Foundation of China(2017JJ3201)
摘    要:

关 键 词:pKa  胺分子  概念密度泛函理论  信息论方法  
收稿时间:2019-06-06

Quantification of Molecular Basicity for Amines: a Combined Conceptual Density Functional Theory and Information-Theoretic Approach Study
Authors:Xuezhu Xiao  Xiaofang Cao  Dongbo Zhao  Chunying Rong  Shubin Liu
Institution:1. College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha 410081, P. R. China;2. School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, P. R. China;3. Research Computing Center, University of North Carolina, Chapel Hill, NC 27599-3420, USA
Abstract:
Keywords:pKa  Amine  Conceptual density functional theory  Information-theory approach  
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