Transitional hydrogen bonds in aqueous perchlorate solution
| Autor: | Przemysław Podkościelny, Krzysztof Nieszporek, Jolanta Nieszporek |
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| Rok vydání: | 2016 |
| Předmět: |
Quantitative Biology::Biomolecules
Aqueous solution 010304 chemical physics Hydrogen Hydrogen bond Inorganic chemistry Solvation General Physics and Astronomy chemistry.chemical_element 010402 general chemistry 01 natural sciences 0104 chemical sciences Ion Perchlorate chemistry.chemical_compound Molecular dynamics Solvation shell chemistry 0103 physical sciences Physical chemistry Physical and Theoretical Chemistry |
| Zdroj: | Physical chemistry chemical physics : PCCP. 18(8) |
| ISSN: | 1463-9084 |
| Popis: | Different mechanisms of H-bond formation between perchlorate anions and water are presented using the molecular dynamics simulations. The detailed methods in searching for multi-centered hydrogen bonds are proposed. The time evolution of H-bond geometric parameters for classical, bifurcated and trifurcated hydrogen bonds in the aqueous perchlorate solution indicates the transitional character of hydrogen bridges as well as the rigid nature of the solvation structure formed by the ion and its first solvation shell. This is supported by the values of free energy binding of water to perchlorate ions determined for particular types of hydrogen bridges. |
| Databáze: | OpenAIRE |
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