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Description
| - By using quantum mechanical DFT calculations, the most probable structure of the bambus[6]uril-Na+I- electroneutral complex species was derived. In this complex with a plane of symmetry, the considered anion I-, included in the macrocyclic cavity, is bound by 12 weak hydrogen bonds between methine hydrogen atoms on the convex face of glycoluril units and the I- anion, while the sodium cation Na+ interacts only with two carbonyl oxygen atoms of the parent macrocyclic receptor. The interaction energy of the resulting complex, involving the Boys-Bernardi counterpoise corrections of the basis set superposition error, was found to be -593.8 kJ mol-1.
- By using quantum mechanical DFT calculations, the most probable structure of the bambus[6]uril-Na+I- electroneutral complex species was derived. In this complex with a plane of symmetry, the considered anion I-, included in the macrocyclic cavity, is bound by 12 weak hydrogen bonds between methine hydrogen atoms on the convex face of glycoluril units and the I- anion, while the sodium cation Na+ interacts only with two carbonyl oxygen atoms of the parent macrocyclic receptor. The interaction energy of the resulting complex, involving the Boys-Bernardi counterpoise corrections of the basis set superposition error, was found to be -593.8 kJ mol-1. (en)
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Title
| - Bambus[6]uril as a novel example of a ditopic ion-pair molecular receptor for sodium iodide
- Bambus[6]uril as a novel example of a ditopic ion-pair molecular receptor for sodium iodide (en)
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skos:prefLabel
| - Bambus[6]uril as a novel example of a ditopic ion-pair molecular receptor for sodium iodide
- Bambus[6]uril as a novel example of a ditopic ion-pair molecular receptor for sodium iodide (en)
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skos:notation
| - RIV/60460709:41330/14:64648!RIV15-MSM-41330___
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
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http://linked.open...iv/cisloPeriodika
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http://linked.open...vai/riv/dodaniDat
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http://linked.open...aciTvurceVysledku
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http://linked.open.../riv/druhVysledku
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http://linked.open...iv/duvernostUdaju
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http://linked.open...titaPredkladatele
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http://linked.open...dnocenehoVysledku
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http://linked.open...ai/riv/idVysledku
| - RIV/60460709:41330/14:64648
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - Receptors, Macrocycles, Complexation, DFT calculations, Structures (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...odStatuVydavatele
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http://linked.open...ontrolniKodProRIV
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http://linked.open...i/riv/nazevZdroje
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http://linked.open...in/vavai/riv/obor
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http://linked.open...ichTvurcuVysledku
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http://linked.open...cetTvurcuVysledku
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http://linked.open...UplatneniVysledku
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http://linked.open...v/svazekPeriodika
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http://linked.open...iv/tvurceVysledku
| - Makrlík, Emanuel
- Toman, Petr
- Vaňura, Petr
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http://linked.open...ain/vavai/riv/wos
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issn
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number of pages
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http://localhost/t...ganizacniJednotka
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