"Theoretical study on the complexation of bambus[6]uril with the fluoride anion"@en . . . . "1"^^ . "1" . "Theoretical study on the complexation of bambus[6]uril with the fluoride anion" . "3"^^ . "RIV/60461373:22340/12:43893241" . "174212" . "RIV/60461373:22340/12:43893241!RIV13-MSM-22340___" . . "Theoretical study on the complexation of bambus[6]uril with the fluoride anion"@en . "Va\u0148ura, Petr" . . . "000303908600015" . . . . . "Toman, Petr" . . "2210-271X" . . . . "Makrl\u00EDk, Emanuel" . "10.1016/j.comptc.2012.03.001" . . "NL - Nizozemsko" . . . . . "Computational and Theoretical Chemistry" . "By using quantum mechanical DFT calculations, the most probable structure of the bambus[6]uril?F? anionic complex species was derived. In this complex having C3 symmetry, the fluoride anion F?, included in the macrocyclic cavity, is bound by six weak C-H?F? hydrogen bonds between methine hydrogen atoms on the convex face of glycoluril units and the considered F? ion." . "3"^^ . . . "Theoretical study on the complexation of bambus[6]uril with the fluoride anion" . "[92774CD61BAF]" . "Structure; DFT; Complexation; Fluoride anion; Bambus[6]uril"@en . "By using quantum mechanical DFT calculations, the most probable structure of the bambus[6]uril?F? anionic complex species was derived. In this complex having C3 symmetry, the fluoride anion F?, included in the macrocyclic cavity, is bound by six weak C-H?F? hydrogen bonds between methine hydrogen atoms on the convex face of glycoluril units and the considered F? ion."@en . "22340" . "989" . "I, P(GAP205/10/2280), S, Z(AV0Z40500505)" . .