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http://hdl.handle.net/2445/127932
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DC Field | Value | Language |
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dc.contributor.author | Padial, Joan Simó | - |
dc.contributor.author | Poater i Teixidor, Jordi | - |
dc.contributor.author | Nguyen, D. Thao | - |
dc.contributor.author | Tinnemans, Paul | - |
dc.contributor.author | Bickelhaupt, F. Matthias | - |
dc.contributor.author | Mecinović, Jasmin | - |
dc.date.accessioned | 2019-02-05T15:30:17Z | - |
dc.date.available | 2019-02-05T15:30:17Z | - |
dc.date.issued | 2017-09-15 | - |
dc.identifier.issn | 0022-3263 | - |
dc.identifier.uri | http://hdl.handle.net/2445/127932 | - |
dc.description.abstract | Energetically favorable cation-pi interactions play important roles in numerous molecular recognition processes in chemistry and biology. Herein, we present synergistic experimental and computational physical organic chemistry studies on 2,6-diarylanilines that contain flanking meta/parasubstituted aromatic rings adjacent to the central anilinium ion. A combination of measurements of pK(a) values, structural analyses of 2,6-diarylanilinium cations, and quantum chemical analyses based on the quantitative molecular orbital theory and a canonical energy decomposition analysis (EDA) scheme reveal that through-space cation-pi interactions essentially contribute to observed trends in proton affinities and pK(a) values of 2,6-diarylanilines. | - |
dc.format.extent | 7 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | American Chemical Society | - |
dc.relation.isformatof | Versió postprint del document publicat a: https://doi.org/10.1021/acs.joc.7b01406 | - |
dc.relation.ispartof | Journal of Organic Chemistry, 2017, vol. 82, num. 18, p. 9418-9424 | - |
dc.relation.uri | https://doi.org/10.1021/acs.joc.7b01406 | - |
dc.rights | (c) American Chemical Society , 2017 | - |
dc.source | Articles publicats en revistes (Química Inorgànica i Orgànica) | - |
dc.subject.classification | Cations | - |
dc.subject.classification | Pi (Nombre) | - |
dc.subject.classification | Estabilitzadors | - |
dc.subject.other | Cations | - |
dc.subject.other | Pi (Number) | - |
dc.subject.other | Stabilizing agents | - |
dc.title | Stabilization of 2,6-Diarylanilinum Cation by Through-Space Cation-pi Interactions | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 676635 | - |
dc.date.updated | 2019-02-05T15:30:17Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
dc.identifier.pmid | 28836782 | - |
Appears in Collections: | Articles publicats en revistes (Química Inorgànica i Orgànica) |
Files in This Item:
File | Description | Size | Format | |
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676635.pdf | 1.61 MB | Adobe PDF | View/Open |
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