Interaction

curated

Interaction Scheme

Molecule

Bromide
Br-

c = 0.0 — 398000.0 µM

Host

Carboxyprop bu1
Dodecakis(3‐carboxypropyl)bambus[6]uril

c = 820.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 240.0 ± 10.0 M-1
Kd =
logKa = 2.38 ± 0.02
T 30.0 °C ≈ 303 K
Energy kJ mol-1 kcal mol-1
ΔG = -13.81 ± 0.11 -3.3 ± 0.03
Comment
Bromide used as Tetramethylammonium bromide
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Δδbound = 5.16 ppm
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents Deuterium Oxide 100.0 %
Additives Dipotassium deu...
pH 7.1
Please find here information about the dataset this interaction is part of.
Citation:

V. Havel, V. Sindelar, M. Babiak, SupraBank 2024, Modulation of Bambusuril Anion Affinity in Water (dataset). https://doi.org/10.34804/supra.20210928363

Link: https://doi.org/10.34804/supra.20210928363
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

V. Havel, M. Babiak, V. Sindelar, Chem. Eur. J. 2017, 23, 8963–8968.

Link: https://doi.org/10.1002/chem.201701316
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Br- (0.08333333333333333 M) and Dodecakis(3‐carboxypropyl)bambus[6]uril (0 — 0.16666666666666666 M).