Interaction

curated

Interaction Scheme

Molecule

Perchlorate ion
Perchlorate

c ≈ 0.0 — 1736.0 µM

Host

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

c = 899.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 8.10⋅105 ± 4.00⋅104 M-1
Kd =
logKa = 5.91 ± 0.02
T 30.0 °C ≈ 303 K
Energy kJ mol-1 kcal mol-1
ΔG = -34.29 ± 0.12 -8.2 ± 0.03
ΔH = -68.0 ± 2.5 -16.25 ± 0.6
-TΔS = 33.7 8.05
J mol-1 K-1 cal mol-1 K-1
ΔS = -111.2 -26.6
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 = 8680.0 𝜇M    syringe
cpartner = 899.0 𝜇M    cell
Vinjection = 3.0 𝜇L
Vinit = 3.0 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 Perchlorate (2.4691358024691357e-05 M) and Dodecakis(5‐carboxypentyl)bambus[6]uril (0 — 4.938271604938271e-05 M).