| 碱金属与冠醚配位反应能的量子化学研究 |
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| 引用本文： | 易平贵,俞庆森. 碱金属与冠醚配位反应能的量子化学研究[J]. 湖南科技大学学报(自然科学版), 1993, 0(2) |
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| 作者姓名： | 易平贵 俞庆森 |
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| 作者单位： | 湘潭矿业学院化工系，浙江大学化学系 杭州 310027 |
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| 摘 要： | 本文应用CNDO/2方法对几种冠醚与碱金属离子在水溶液中的配位反应能进行了计算。所得配合物稳定性次序与热力学实验结果一致;配合物的总能量计算还表明.在溶液中,碱金属水合离子与冠醚配位将形成稳定的水合物.图2,表5,参9。
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| 关 键 词： | 碱金属 冠醚 量子化学 CNDO/2 |
A STUDY ON COMPLEXING ENERGY OF ALKALI METAL-CROWN COMPLEXES BY QUANTUM CHEMISTRY |
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| Yi Pinggui. A STUDY ON COMPLEXING ENERGY OF ALKALI METAL-CROWN COMPLEXES BY QUANTUM CHEMISTRY[J]. Journal of Hunan University of Science & Technology(Natural Science Editon), 1993, 0(2) |
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| Authors: | Yi Pinggui |
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| Abstract: | Calculations using CNDO/2 method have been performed for the reactions of some crown ethers with alkali ions in aqueous solutions. The calculated sequences of stability of these complexes are in agreement with the thermodynamic experiment. The CNDO total energies of these complexes show that the crowns could coordinate with the hydrated alkali ions to form stable hydrated complexes in aqueous solution. 2figs., 5tabs,.9refs. |
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| Keywords: | alkali metal crown ether quantum chemistry CNDO/2 |
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