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Structuring of molecules of water and hydroxonium ion in the cucurbit[7]uril portal. theoretical study of structure, electronic properties and energyстатья
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: 29 апреля 2021 г.
- Авторы: Borisov Yurii A., Kiselev Sergey S.
- Журнал: Computational and theoretical chemistry
- Год издания: 2021
- Издательство: Elsevier
- Местоположение издательства: United States
- Номер статьи: 113141
- DOI: 10.1016/j.comptc.2020.113141
- Аннотация: Abstract: Detailed DFT calculations of supramolecular complexes of water and hydroxonium ion molecules with cucurbit[7]uril (CB[7]) were performed. The hybrid Becke-Lee-Young-Parr method (B3LYP) on basis 6-31G* was used. The DFT calculations were supplemented with calculations taking into account the van der Waals interactions (DFT-D3).The structure of the “guest” – “ host” complexes with the introduction from 1 to 10 water molecules has been established. The structure and energy of protonated forms of these complexes are studied. It is shown that the maximum number of water molecules in the CB[7] portal can reach 8 molecules, and during protonation the number of water molecules can increase to 11. The change in enthalpy and Gibbs free energy during the sequential attachment of water molecules to CB[7] and its protonated form is studied. The enthalpy and Gibbs free energy during the sequential attachment of water molecules to CB[7] have two minima when the number of water molecules equals 4 and 8. For protonated CB[7], the enthalpy has a minimum at the number of water molecules n=7 and 10.Keywords: Water clusters of cucurbit [7]uril, proton affinity, DFT calculations.
- Добавил в систему: Киселев Сергей Сергеевич
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