About: Bambus[6]uril as a novel example of a ditopic ion-pair molecular receptor for sodium iodide     Goto   Sponge   NotDistinct   Permalink

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  • 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)
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)
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)
skos:notation
  • RIV/60460709:41330/14:64648!RIV15-MSM-41330___
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • S
http://linked.open...iv/cisloPeriodika
  • 5
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 4825
http://linked.open...ai/riv/idVysledku
  • RIV/60460709:41330/14:64648
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • Receptors, Macrocycles, Complexation, DFT calculations, Structures (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • CZ - Česká republika
http://linked.open...ontrolniKodProRIV
  • [1542D590DDFF]
http://linked.open...i/riv/nazevZdroje
  • MONATSHEFTE FUR CHEMIE
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 145
http://linked.open...iv/tvurceVysledku
  • Makrlík, Emanuel
  • Toman, Petr
  • Vaňura, Petr
http://linked.open...ain/vavai/riv/wos
  • 000334511300003
issn
  • 0026-9247
number of pages
http://localhost/t...ganizacniJednotka
  • 41330
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