About: DFT Study on the Complexation of Bambus[6]uril with the Perchlorate and Tetrafluoroborate Anions     Goto   Sponge   NotDistinct   Permalink

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  • By using quantum mechanical DFT calculations, the most probable structures of the bambus?6?uril.ClO4 - and bambus?6?uril.BF4- anionic complex species were derived. In these two complexes having C3 symmetry, each of the considered anions, 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 respective anion.
  • By using quantum mechanical DFT calculations, the most probable structures of the bambus?6?uril.ClO4 - and bambus?6?uril.BF4- anionic complex species were derived. In these two complexes having C3 symmetry, each of the considered anions, 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 respective anion. (en)
Title
  • DFT Study on the Complexation of Bambus[6]uril with the Perchlorate and Tetrafluoroborate Anions
  • DFT Study on the Complexation of Bambus[6]uril with the Perchlorate and Tetrafluoroborate Anions (en)
skos:prefLabel
  • DFT Study on the Complexation of Bambus[6]uril with the Perchlorate and Tetrafluoroborate Anions
  • DFT Study on the Complexation of Bambus[6]uril with the Perchlorate and Tetrafluoroborate Anions (en)
skos:notation
  • RIV/49777513:23520/11:43915399!RIV13-MSM-23520___
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(GAP205/10/2280), S, Z(AV0Z40500505), Z(MSM4977751303)
http://linked.open...iv/cisloPeriodika
  • 4
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
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http://linked.open...dnocenehoVysledku
  • 194167
http://linked.open...ai/riv/idVysledku
  • RIV/49777513:23520/11:43915399
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • complex structures; DFT calculations; complexation; perchlorate and tetrafluoroborate anions; Bambus[6]uril (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • SK - Slovenská republika
http://linked.open...ontrolniKodProRIV
  • [7190297A6CB0]
http://linked.open...i/riv/nazevZdroje
  • ACTA CHIMICA SLOVENICA
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 58
http://linked.open...iv/tvurceVysledku
  • Makrlík, Emanuel
  • Toman, Petr
  • Vaňura, Petr
http://linked.open...n/vavai/riv/zamer
issn
  • 1318-0207
number of pages
http://localhost/t...ganizacniJednotka
  • 23520
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