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 |
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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 |
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基金项目: | the National Natural Science Foundation of China(21503076);the Hunan Provincial Natural Science Foundation of China(2017JJ3201) |
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摘 要: |
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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 |
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Authors: | Xuezhu Xiao Xiaofang Cao Dongbo Zhao Chunying Rong Shubin Liu |
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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 |
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Abstract: | |
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Keywords: | pKa Amine Conceptual density functional theory Information-theory approach |
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