Interaction

uncurated

Interaction Scheme

Molecule

Ba
Ba2+

Host

Cb6
CB6

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2.46⋅104 ± 3970.0 M-1
Kd =
logKa = 4.39 ± 0.07
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -25.06 ± 0.4 -5.99 ± 0.1
ΔH = -2.1 ± 0.5 -0.5 ± 0.12
-TΔS = -22.8 ± 0.9 -5.45 ± 0.22
J mol-1 K-1 cal mol-1 K-1
ΔS = 76.5 ± 3.0 18.3 ± 0.7
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: ITC
Molecule: syringe
Partner: cell
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents water 75.0 %
Formic acid 25.0 %
Please find here information about the dataset this interaction is part of.
Citation:

H. Buschmann, K. Jansen, C. Meschke, E. Schollmeyer, SupraBank 2023, Thermodynamic Data for Complex Formation Between Cucurbituril and Alkali and Alkaline Earth Cations in Aqueous Formic Acid Solution (dataset). https://doi.org/10.34804/supra.20231010496

Link: https://doi.org/10.34804/supra.20231010496
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

H.-J. Buschmann, K. Jansen, C. Meschke, E. Schollmeyer, Journal of Solution Chemistry 1998, 27, 135–140.

Link: https://doi.org/10.1023/A:1022605306651
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Ba2+ (0.000814663951120163 M) and CB6 (0 — 0.001629327902240326 M).