Interaction

curated

Interaction Scheme

Molecule

Bromide
Br-

c ≈ 0.0 — 1012.0 µM

Host

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

c = 4740.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2700.0 ± 200.0 M-1
Kd =
logKa = 3.43 ± 0.03
T 30.0 °C ≈ 303 K
Energy kJ mol-1 kcal mol-1
ΔG = -19.91 ± 0.19 -4.76 ± 0.05
ΔH = -32.2 ± 2.8 -7.7 ± 0.67
-TΔS = 12.3 2.94
J mol-1 K-1 cal mol-1 K-1
ΔS = -40.6 -9.7
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 = 5060.0 𝜇M    syringe
cpartner = 4740.0 𝜇M    cell
Detailed information about the solvation.
Solvent System Buffer System 150 mM phosphate pH-7.2
Solvents water
Additives Disodium phosph... 100.0 mM
Sodium dihydro... 50.0 mM
Source of Concentration
Total concentration 150.0 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- (0.007407407407407408 M) and Dodecakis(5‐carboxypentyl)bambus[6]uril (0 — 0.014814814814814815 M).