Interaction

uncurated

Interaction Scheme

Molecule

Ca2
Ca2+

Host

Cb6
CB6

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 631.0 ± 29.1 M-1
Kd =
logKa = 2.8 ± 0.02
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -15.98 ± 0.11 -3.82 ± 0.03
ΔH = -6.5 ± 0.5 -1.55 ± 0.12
-TΔS = -9.4 ± 0.4 -2.25 ± 0.1
J mol-1 K-1 cal mol-1 K-1
ΔS = 31.5 ± 1.3 7.5 ± 0.3
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 50.0 %
Formic acid 50.0 %
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
Export: BibTex | RIS | EndNote
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
Export: BibTex | RIS | EndNote

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Ca2+ (0.03169572107765452 M) and CB6 (0 — 0.06339144215530904 M).