Hydration structure of trifluoromethanesulfonate studied by quantum chemical calculations

被引：5

作者：

Kurniawan, Dodik ^{[2
]}

Morita, Shigeaki ^{[1
]}

Kitagawa, Kuniyuki ^{[1
]}

机构：

[1] Nagoya Univ, Div Energy Sci, EcoTopia Sci Inst, Nagoya, Aichi 4648603, Japan

[2] Nagoya Univ, Dept Appl Chem, Grad Sch Engn, Nagoya, Aichi 4648603, Japan

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2012年 / 982卷

关键词：

Quantum chemical calculations; Trifluoromethanesulfonate; Sulfonic acid group; Hydronium anion; Hydration energy; INFRARED-SPECTROSCOPY; ACID; MEMBRANES; WATER; GAUSSIAN-2; CHAIN;

D O I：

10.1016/j.comptc.2011.12.004

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：

Our recent study based on infrared spectroscopy reported hydration structure of Nation side chain terminal (S. Morita, K. Kitagawa, Temperature-dependent structure changes in Nation ionomer studied by PCMW2D IR correlation spectroscopy, J. Mol. Struct. 974 (2010) 56-59). In the present study, detailed hydration structure of Nafion ionomer was explored by means of quantum chemical calculations (QCCs) using a model side chain terminal of trifluoromethanesulfonate (TFMS). The result indicates that the hydration of TFMS induces deprotonation of sulfonic acid group in TMFS and formation of hydronium anion with hydrating water molecules. Hydration energies of TFMS deprotonated anion with H3O+, H5O2+ and H7O3+ are calculated to be 599.6, 474.1 and 464.6 kJ mol(-1), respectively. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：30 / 33

页数：4

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