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A model proton-transfer system in the condensed phase: NH4+OOH−, a crystal with short intermolecular H-bondsстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 8 сентября 2021 г.
- Авторы: Churakov A.V., Prikhodchenko P.V., Lev O., Medvedev A.G., Tripol’skaya T.A., Vener M.V.
- Журнал: Journal of Chemical Physics
- Том: 133
- Номер: 16
- Год издания: 2010
- Издательство: AIP Publishing
- Местоположение издательства: United States
- Первая страница: 164506
- DOI: 10.1063/1.3493688
- Аннотация: The crystal structure of NH4+OOH− is determined from single-crystal x-ray data obtained at 150 K. The crystal belongs to the space group 𝑃21/c and has four molecules in a unit cell. The structure consists of discrete NH4+ and OOH− ions. The OOH− ions are linked by short hydrogen bonds (2.533 Å) to form parallel infinite chains. The ammonium ions form links between these chains (the N⋯O distances vary from 2.714 to 2.855 Å) giving a three-dimensional network. The harmonic IR spectrum and H-bond energies are computed at the Perdew–Burke–Ernzerhof (PBE)/6-31G∗∗ level with periodic boundary conditions. A detailed analysis of the shared (bridging) protons' dynamics is obtained from the CPMD simulations at different temperatures. PBE functional with plane-wave basis set (110 Ry) is used. At 10 K the shared proton sits near the oxygen atom, only a few proton jumps along the chain are detected at 70 K while at 270 K numerous proton jumps exist in the trajectory. The local-minimum structure of the space group 𝐶𝑐 is localized. It appears as a result of proton transfer along a chain. This process is endothermic (∼2 kJ/mol) and is described as 𝑃21/c↔2𝐶𝑐. The computed IR spectrum at 10 K is close to the harmonic one, the numerous bands appear at 70 K while at 270 K it shows a very broad absorption band that covers frequencies from about 1000 to 3000 cm−1. The advantages of the NH4+OOH− crystal as a promising model for the experimental and DFT based molecular dynamics simulation studies of proton transfer along the chain are discussed.
- Добавил в систему: Венер Михаил Владимирович