Interaction

uncurated

Interaction Scheme

Molecule

Ba
Ba2+

Host

Cb6
CB6

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 3162.0 ± 1920.0 M-1
Kd =
logKa = 3.5 ± 0.25
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -19.98 ± 1.75 -4.78 ± 0.42
ΔH = -19.3 ± 2.6 -4.61 ± 0.62
-TΔS = -0.6 ± 1.2 -0.14 ± 0.29
J mol-1 K-1 cal mol-1 K-1
ΔS = 2.0 ± 4.0 0.5 ± 1.0
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 60.0 %
Formic acid 40.0 %
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+ (0.006325110689437065 M) and CB6 (0 — 0.01265022137887413 M).