About: Theoretical study on the complexation of bambus[6]uril with the chloride, bromide, and iodide anions     Goto   Sponge   NotDistinct   Permalink

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  • By using quantum mechanical DFT calculations, the most probable structures of the bambus[6]uril.Cl-, bambus[6]uril.Br-, and bambus[6]uril.I- anionic complex species were derived. In these three complexes, each of the considered univalent halide anions, included in the center of the macrocyclic cavity, is bound by 12 weak C–H_X- (X- = Cl-, Br-, I-) hydrogen bonds between methine hydrogen atoms on the convex face of the glycoluril units and the respective anion. The lengths of the C–H_X- hydrogen bonds increase in the order Cl-/Br-/I-.
  • By using quantum mechanical DFT calculations, the most probable structures of the bambus[6]uril.Cl-, bambus[6]uril.Br-, and bambus[6]uril.I- anionic complex species were derived. In these three complexes, each of the considered univalent halide anions, included in the center of the macrocyclic cavity, is bound by 12 weak C–H_X- (X- = Cl-, Br-, I-) hydrogen bonds between methine hydrogen atoms on the convex face of the glycoluril units and the respective anion. The lengths of the C–H_X- hydrogen bonds increase in the order Cl-/Br-/I-. (en)
Title
  • Theoretical study on the complexation of bambus[6]uril with the chloride, bromide, and iodide anions
  • Theoretical study on the complexation of bambus[6]uril with the chloride, bromide, and iodide anions (en)
skos:prefLabel
  • Theoretical study on the complexation of bambus[6]uril with the chloride, bromide, and iodide anions
  • Theoretical study on the complexation of bambus[6]uril with the chloride, bromide, and iodide anions (en)
skos:notation
  • RIV/61389013:_____/11:00363235!RIV12-AV0-61389013
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
  • 9
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
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  • 235112
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  • RIV/61389013:_____/11:00363235
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http://linked.open.../riv/klicovaSlova
  • receptors; macrocycles; complexation (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • AT - Rakouská republika
http://linked.open...ontrolniKodProRIV
  • [C7B6927D7B53]
http://linked.open...i/riv/nazevZdroje
  • Monatshefte fur Chemie
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  • 142
http://linked.open...iv/tvurceVysledku
  • Makrlík, E.
  • Toman, Petr
  • Vaňura, P.
http://linked.open...ain/vavai/riv/wos
  • 000293792900003
http://linked.open...n/vavai/riv/zamer
issn
  • 0026-9247
number of pages
http://bibframe.org/vocab/doi
  • 10.1007/s00706-011-0546-y
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