| 溶剂软度的理论诠释及预测 |
| Theoretical Analysis and Prediction of Solvent Softness Scale |
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| 摘要: |
| 关键词: 溶剂软度 定量结构-性质关系 从头算 分子静电势 |
| 基金项目: |
| Abstract: Ab initio optimizations at HF/6-31G* level and subsequent electrostatic potential calculations have been performed for a group of 68 solvent molecules. Linear correlation of solvent softness to the theoretical descriptors has been established by using multiple regression. The relationship can be well expressed as follows: Ds=28.3844I-3.3965Vmin-10.9162Π+22.7684σtot2+4.5040(N=65,R=0.960,RCV=0.953,SD=3.5557,F=175.66), and shows good predictive power. |
| Keywords: solvent softness quantitative structure-property relationship ab initio calculation molecular electrostatic potential |
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| 赵文娜,商志才,邹建卫,郭明,俞庆森.溶剂软度的理论诠释及预测[J].无机化学学报,2002,18(7):726-730. |
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