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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Interior and interfacial aqueous solvation of benzene dicarboxylate dianions and their methylated analogues: A combined molecular dynamics and photoelectron spectroscopy study
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Interior and interfacial aqueous solvation of benzene dicarboxylate dianions and their methylated analogues: A combined molecular dynamics and photoelectron spectroscopy study

机译：二羧酸二苯酯及其甲基化类似物的内部和界面水溶剂化：分子动力学和光电子能谱研究的结合

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摘要

Aqueous solvation of benzene dicarboxylate dianions (BCD2-) was studied by means of photoelectron spectroscopy and molecular dynamics simulations. Photoelectron spectra of hydrated o- and p-BCD2- with up to 25 water molecules were obtained. An even-odd effect was observed for the p-BCD2- system as a result of the alternate solvation of the two negative charges. However, the high polarizability of the benzene ring makes the two carboxylate groups interact with each other in p-BCD2-, suppressing the strength of this even-odd effect compared with the linear dicarboxylate dianions linked by an aliphatic chain. No even-odd effect was observed for the o-BCD2- system, because each solvent molecule can interact with the two carboxylate groups at the same time due to their proximity. For large solvated clusters, the spectral features of the solute decreased while the solvent features became dominant, suggesting that both o- and p-BCD2- are situated in the center of the solvated clusters. Molecular dynamics simulations with both nonpolarizable and polarizable force fields confirmed that all three isomers (o-, m-, and p-BCD2-) solvate in the aqueous bulk. However, upon methylation the hydrophobic forces overwhelm electrostatic interactions and, as a result, the calculations predict that the tetramethyl-o-BCD2- is located at the water surface with the carboxylate groups anchored in the liquid and the methylated benzene ring tilted away from the aqueous phase.
机译：通过光电子能谱和分子动力学模拟研究了苯甲酸二羧酸二乙酯（BCD2-）的水溶剂化。获得了多达25个水分子的水合邻-和对-BCD2-的光电子能谱。由于两个负电荷的交替溶剂化，对p-BCD2-系统观察到了奇数倍的影响。但是，苯环的高极化率使两个羧酸酯基在p-BCD2-中相互作用，与通过脂族链连接的线性二羧酸二价阴离子相比，抑制了这种奇数效应的强度。对于o-BCD2-系统，未观察到奇数效应，因为每个溶剂分子由于其邻近而可以同时与两个羧酸酯基团相互作用。对于大的溶剂化簇，溶质的光谱特征下降，而溶剂特征占主导，这表明邻-和B-BCD2-都位于溶剂化簇的中心。具有不可极化力和可极化力场的分子动力学模拟证实，所有三种异构体（邻-，间-和对-BCD2-）均在水性本体中溶剂化。但是，在甲基化时，疏水力使静电相互作用不堪重负，因此，计算结果表明，四甲基-邻-BCD2-位于水表面，羧酸酯基团锚定在液体中，而甲基化苯环则从水中倾斜。水相。

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