THE NATURE OF CATION-PI-BINDING - INTERACTIONS BETWEEN TETRAMETHYLAMMONIUM ION AND BENZENE IN AQUEOUS-SOLUTION
THE NATURE OF CATION-PI-BINDING - INTERACTIONS BETWEEN TETRAMETHYLAMMONIUM ION AND BENZENE IN AQUEOUS-SOLUTION
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DOI：
10.1016/s0006-3495(93)81031-2
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发表时间：
1993-07-01
影响因子：
3.4
通讯作者：
AUERBACH, A
中科院分区：
文献类型：
--
作者：
GAO, J;CHOU, LW;AUERBACH, A
采用量子力学和分子力学相结合的Monte Carlo模拟方法，研究了四甲基铵离子（TMA+）与苯在水中的结合自由能。计算的自由能作为距离的函数（平均力的潜力）有两个最小值，代表接触和溶剂分离的复合物。这些物质被约3 kJ/mol的宽势垒分开。计算结果与实验数据雅阁，表明TMA+与苯的结合比与氯离子的结合更有利，缔合常数约为0.8 M-1。
A combined quantum mechanical and molecular mechanical Monte Carlo simulation method was used to determine the free energy of binding between tetramethylammonium ion (TMA+) and benzene in water. The computed free energy as a function of distance (the potential of mean force) has two minima that represent contact and solvent-separated complexes. These species are separated by a broad barrier of about 3 kJ/mol. The results are in good accord with experimental data and suggest that TMA+ binds to benzene more favorably than to chloride ion, with an association constant of about 0.8 M-1.