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  • Quantum mechanical density functional theory (DFT) calculations were used to derive the most probable structures of the bambus[6]uril center dot H3O+ and bambus[6]uril center dot(H3O+)(2) cationic complex species. In these two complexes, each of the considered H3O+ ions is bound by three strong linear hydrogen bonds to the three corresponding carbonyl oxygens of the parent macrocyclic receptor.
  • Quantum mechanical density functional theory (DFT) calculations were used to derive the most probable structures of the bambus[6]uril center dot H3O+ and bambus[6]uril center dot(H3O+)(2) cationic complex species. In these two complexes, each of the considered H3O+ ions is bound by three strong linear hydrogen bonds to the three corresponding carbonyl oxygens of the parent macrocyclic receptor. (en)
Title
  • Theoretical study on the protonation of bambus[6]uril
  • Theoretical study on the protonation of bambus[6]uril (en)
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  • Theoretical study on the protonation of bambus[6]uril
  • Theoretical study on the protonation of bambus[6]uril (en)
skos:notation
  • RIV/60461373:22340/12:43893173!RIV13-MSM-22340___
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  • P(GAP205/10/2280), S, Z(AV0Z40500505)
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  • 3
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  • 174213
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  • RIV/60461373:22340/12:43893173
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  • Complex structure; Ab initio calculations; Protonation; Macrocycles; Receptors (en)
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  • DE - Spolková republika Německo
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  • [B4E60D94E24F]
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  • Monatshefte für Chemie
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  • 143
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  • Makrlík, Emanuel
  • Toman, Petr
  • Vaňura, Petr
http://linked.open...ain/vavai/riv/wos
  • 000300293500005
http://linked.open...n/vavai/riv/zamer
issn
  • 0026-9247
number of pages
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  • 10.1007/s00706-011-0682-4
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  • 22340
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