Interaction

curated

Interaction Scheme

Molecule

Bromide
Br-

c ≈ 0.0 — 1784.0 µM

Host

Carboxypent bu
Dodecakis(5‐carboxypentyl)bambus[6]uril

c = 902.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2800.0 ± 200.0 M-1
Kd =
logKa = 3.45 ± 0.03
T 30.0 °C ≈ 303 K
Energy kJ mol-1 kcal mol-1
ΔG = -20.01 ± 0.18 -4.78 ± 0.04
ΔH = -27.7 ± 2.1 -6.62 ± 0.5
-TΔS = 7.7 1.84
J mol-1 K-1 cal mol-1 K-1
ΔS = -25.4 -6.1
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MircoCal VP-ITC
VCell = 1400.0 𝜇L
VSyringe = 350.0 𝜇L
cmolecule = 8920.0 𝜇M    syringe
cpartner = 902.0 𝜇M    cell
Vinjection = 5.0 𝜇L
Vinit = 5.0 𝜇L
Detailed information about the solvation.
Solvent System Buffer System 30 mM phosphate pH-7.2
Solvents water
Additives dihydrogen phos...
hydrogenphosphate
Source of Concentration estimated
Total concentration 30.0 mM
pH 7.2
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- (0.007142857142857143 M) and Dodecakis(5‐carboxypentyl)bambus[6]uril (0 — 0.014285714285714285 M).