Solution reaction design: electroaccepting and electrodonating powers of ions in solution.
Solution reaction design: electroaccepting and electrodonating powers of ions in solution.
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溶液反应设计：溶液中离子的电接受和电供给能力
DOI：
10.1186/1556-276x-7-6
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发表时间：
2012-01-05
影响因子：
--
通讯作者：
Xue D
中科院分区：
文献类型：
--
作者：
Li K;Li M;Xue D
通过考虑由气相到水溶液相的变化引起的受电和给电功率ω±的一阶变化，考察了带电离子的溶剂效应。通过建立水化自由能与溶剂化引起的给电力和受电力变化之间的定量关系，得到了溶液相给电力和受电力的表达式ω±s。结果表明，与气相相比，溶液中阳离子是较差的电子受体，阴离子是较差的电子供体。我们已经证明，阳离子的缩放水溶液电接受能力ω+s可以作为还原反应的良好描述符，预计将应用于溶液反应的设计。
By considering a first-order variation in electroaccepting and electrodonating powers, ω±, induced by a change from gas to aqueous solution phase, the solvent effect on ω± for charged ions is examined. The expression of electroaccepting and electrodonating powers in the solution phase, ω±s, is obtained through establishing the quantitative relationship between the change of the ω± due to the solvation and the hydration free energy. It is shown that cations are poorer electron acceptors and anions are poorer electron donors in solution compared to those in gas phase. We have proven that the scaled aqueous electroaccepting power, ω+s, of cations can act as a good descriptor of the reduction reaction, which is expected to be applied in the design of solution reactions.