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Title of Journal: J Solution Chem

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Abbravation: Journal of Solution Chemistry

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Springer US

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DOI

10.1007/bf00204496

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ISSN

1572-8927

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Ab Initio Molecular Dynamics Simulation of Infrare

Authors: Makoto Yamaguchi Akihiro Ohira
Publish Date: 2016/08/18
Volume: 45, Issue: 11, Pages: 1548-1559
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Abstract

Infrared absorption spectra of hydrated protons are very sensitive to their different structures that change with the number of water molecules as well as their hydrogen bonds with anions and/or solvent molecules Hydronium ion H3O+ in nonaqueous solutions of trifluoromethanesulfonic triflic acid monohydrate shows largely redshifted and very broad OH stretching bands in their infrared absorption spectra We found that four triflate anions and four hydronium ions form a hydrogenbonded cluster in which sulfur and oxygen atoms of anions and cations have a cubic structure with redshifted OH stretching bands from its ab initio molecular dynamics simulation large widths of the OH stretching absorption bands were successfully reproduced Based on the very similar infrared absorption bands of perfluorinated sulfonic acid ionomer membranes with low water content their acid sites are supposed to have very similar cluster configurationsThis work was financially supported by the Ministry of Economy Trade and Industry METI and the New Energy and Industrial Technology Development Organization NEDO Japan Part of the computational results was obtained by using supercomputing resources at Cyberscience Center Tohoku University

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  2. Inclusion Complexes of Cyclodextrins with Galangin: a Thermodynamic and Reactivity Study
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  4. NMR Study of the Exchange Kinetics of 30-Crown-10 Complexes with Sr 2+ and Ba 2+ Cations and Crystal Structure of the 30-Crown-10 Complex with Barium Perchlorate
  5. A Study of the Excess Properties of Aliphatic Chlorinated Compounds with Benzylalcohol at Various Temperatures
  6. Liquid–Liquid Equilibria of the Methanol + Toluene + Methylcyclohexane Ternary System at 278.15, 283.15, 288.15, 293.15, 298.15 and 303.15 K
  7. Complexation of Am(III) and Nd(III) by 1,10-Phenanthroline-2,9-Dicarboxylic Acid
  8. Diffusion Coefficients for the Ternary System Water + Chloroform + Acetic Acid at 25 °C
  9. Binding Mechanism of Bioactive Cetirizine Hydrochloride to Sudlow’s Site I of Serum Albumins
  10. Electroluminescent Properties of LECs Based on Ionic Transition Metal Complexes Using Tetrazole-Based Ancillary Ligand
  11. High-Pressure Densities and Derived Volumetric Properties (Excess, Apparent and Partial Molar Volumes) of Binary Mixtures of Methanol + [BMIM][PF 6 ]
  12. Solvent Effects on the Protonation Constants of Some α -Amino Acid Esters in 1,4-Dioxane–Water Mixtures
  13. Lanthanide Complexes with Allyl Acetoacetate in Mixed Water–Organic Media: Formation, Stability and Bonding
  14. A Study on Host–Guest Complexation of 5-Amino-2-Mercaptobenzimidazole with β -Cyclodextrin
  15. The Mixing Enthalpy Interaction Coefficients of N , N ′-Hexamethylenebisacetamide with l -Alanine and l -Serine in Aqueous Glucose Solutions at 298.15 K
  16. Effect of Temperature on Salt–Salt Aqueous Biphasic Systems: Manifestations of Upper Critical Solution Temperature
  17. Studies on Intermolecular Interactions in Liquid Mixtures of Alkoxyalkanols and Branched Alcohols by Volumetric and Acoustic Measurements at Different Temperatures
  18. Li + Transport Mechanism in Oligo(Ethylene Oxide)s Compared to Carbonates
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