Interaction Scheme

Molecule

Bacl
Barium chloride

c = 0.0 — 1490.0 µM

Host

Cb7
CB7

c = 505.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 6.03⋅104 ± 1.40⋅104 M-1
Kd =
logKa = 4.78 ± 0.1
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -27.28 ± 0.59 -6.52 ± 0.14
ΔH = -16.0 ± 1.0 -3.82 ± 0.24
-TΔS = -11.2 ± 1.0 -2.68 ± 0.24
J mol-1 K-1 cal mol-1 K-1
ΔS = 37.6 ± 3.4 9.0 ± 0.8
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: syringe
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
Please find here information about the dataset this interaction is part of.
Citation:

L. Biczok, S. Zhang, L. M. Grimm, Z. Miskolczy, F. Biedermann, W. Nau, SupraBank 2022, Binding affinities of cucurbit[n]urils with cations (dataset). https://doi.org/10.34804/supra.2021092849

Link: https://doi.org/10.34804/supra.2021092849
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

S. Zhang, L. Grimm, Z. Miskolczy, L. Biczók, F. Biedermann, W. M. Nau, Chem. Commun. 2019, 55, 14131–14134.

Link: https://doi.org/10.1039/C9CC07687E
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of Barium chloride (0.0003319226620197494 M) and CB7 (0 — 0.0006638453240394988 M).