Solvent-solute hydrogen bonding in dilute solutions of CN- and CH3CN in water and methanol
Solvent-solute hydrogen bonding in dilute solutions of CN- and CH3CN in water and methanol
复制标题
CN- 和 CH3CN 的水和甲醇稀溶液中的溶剂-溶质氢键
DOI：
10.1080/00268979200102661
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发表时间：
1992
影响因子：
1.7
通讯作者：
M. Symons
中科院分区：
文献类型：
--
作者：
M. Ferrario;I. R. Mcdonald;M. Symons
对CN-和CH3CN在水和甲醇中的稀溶液在300 K温度下进行了分子动力学计算。报道了氢键溶质-溶剂对的数目、能量分布和寿命的结果。与甲醇形成的键数（CN-为5.2个，CH3CN为0.5个）比与水形成的键数（CN-为6.3个，CH3CN为1.8个）少，但在甲醇中形成的键的寿命比在水中形成的键长大约3倍（CN-）或8倍（CH3CN）。在CN-的情况下，在水和甲醇中都有利于与氮原子成键，并且也有证据表明形成了短寿命的分岔结构。溶液中CN-的结果比CH3CN的结果更一致，结论是用氢键来描述分子比离子更合适。然而，两种溶质的结果总体上是令人满意的。
Molecular-dynamics calculations have been carried out for dilute solutions of CN- and CH3CN in water and methanol at a temperature of 300 K. Results are reported for the numbers, energy distributions and lifetimes of hydrogen-bonded solute-solvent pairs. The numbers of bonds formed to methanol (c. 5·2 for CN-, 0·5 for CH3CN) are found to be fewer in number than those formed to water (c. 6·3 for CN-, 1·8 for CH3CN), but the lifetimes of the bonds in methanol are longer by factors of approximately three (for CN-) or eight (for CH3CN) than those in water. In the case of CN-, bonding to the nitrogen atom is favoured both in water and in methanol, and there is also evidence for the formation of short-lived, bifurcated structures. The results for CN- in solution present a more consistent pattern than those for CH3CN, and it is concluded that the description in terms of hydrogen bonding is less appropriate for the molecule than for the ion. However, the results for both solute species are in satisfactory overall...
影响因子：
2.8
作者：
G. Habermehl
通讯作者：
G. Habermehl