Structuring of molecules of water and hydroxonium ion in the cucurbit[7]uril portal. Theoretical study of structure, electronic properties and energy-Reference-Cited by-同舟云学术

Structuring of molecules of water and hydroxonium ion in the cucurbit[7]uril portal. Theoretical study of structure, electronic properties and energy

Published:2021-03 Issue: Volume:1197 Page:113141
ISSN:2210-271X
Container-title:Computational and Theoretical Chemistry
language:en
Short-container-title:Computational and Theoretical Chemistry

Author:

Borisov Yurii A.,Kiselev Sergey S.^ORCID

Funder

Ministry of Science and Higher Education of the Russian Federation

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Biochemistry

Reference31 articles.

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3. The formation of alkali and alkaline earth cation complexes with cucurbit[6]uril in aqueous solution: a critical surveyof old and new results;Buschmann;J. Incl. Phenom. Macrocycl. Chem.,2009

4. Complexation of biologically essential (mono- and divalent) metal cations to cucurbiturils: a DFT/SMD evaluation of the key factors governing the host–guest recognition;Kircheva;RSCAdv.,2020

5. pH Control on theSequential Uptake and Release of Organic Cations by Cucurbit[7]uril;Mikulu;Chem.–Eur J.,2016

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1. A profound change from the classic mechanism of electrophilic aromatic substitution in the gas phase to a novel mechanism, including the hydride transfer in the presence of Cucurilbit[6] uril (DFT prediction);Molecular Catalysis;2022-08