Interaction

curated

Interaction Scheme

Molecule

Untitled
Na+

Host

Cb6
CB6

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1096.0 ± 360.0 M-1
Kd =
logKa = 3.04 ± 0.14
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -17.35 ± 0.84 -4.15 ± 0.2
ΔH = -5.1 ± 0.6 -1.22 ± 0.14
-TΔS = -12.7 ± 1.3 -3.04 ± 0.31
J mol-1 K-1 cal mol-1 K-1
ΔS = 42.6 ± 4.4 10.2 ± 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, E. Schollmeyer, K. Jansen, C. Meschke, SupraBank 2024, 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 Na+ (0.01824817518248175 M) and CB6 (0 — 0.0364963503649635 M).