Reversal of Hofmeister Ordering for Pairing of NH4+ vs Alkylated Ammonium Cations with Halide Anions in Water

被引：72

作者：

Heyda, Jan ^{[2
,3
]}

Lund, Mikael ^{[1
]}

Oncak, Milan ^{[4
]}

Slavicek, Petr ^{[4
]}

Jungwirth, Pavel ^{[2
,3
]}

机构：

[1] Lund Univ, Dept Theoret Chem, SE-22100 Lund, Sweden

[2] Acad Sci Czech Republ, Inst Inorgan Chem, Prague 16610 6, Czech Republic

[3] Ctr Biomol & Complex Mol Syst, Prague 16610 6, Czech Republic

[4] Inst Chem Technol, Dept Phys Chem, CR-16628 Prague 6, Czech Republic

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2010年 / 114卷 / 33期

关键词：

MOLECULAR-DYNAMICS; HORSERADISH-PEROXIDASE; IONS; SALT; SIMULATIONS; SURFACE; ASSOCIATION; SPECIFICITY; ELECTROLYTE; INTERFACES;

D O I：

10.1021/jp101393k

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Pairing of halide anions with ammonium, as well as with trialkylated and tetraalkylated ammonium cations in water, is investigated by molecular dynamics simulations, which are verified by ab initio calculations and experimental excess chemical potentials. We find that ammonium prefers to pair with smaller halides over the larger ones, while the order is reversed for tetraalkylated ammonium cations. Trialkylated ammonium cations exhibit an intermediate behavior, with the acidic hydrogen preferring smaller anions and alkyl chains interacting attractively with larger halides. This Hofmeister reversal of anionic ordering upon tetraalkylation of the ammonium cation is robustly predicted by both nonpolarizable and polarizable force fields and supported by experimental evidence.

引用

页码：10843 / 10852

页数：10

共 17 条

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