Interaction Scheme

Molecule

Untitled
4,9-Dihydroxydiamantane

c = 0.0 — 45.0 µM

Host

Cb8
CB8

c = 19.5 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 4.64⋅106 ± 2.23⋅106 M-1
Kd =
logKa = 6.67 ± 0.2
T 45.0 °C 318 K
Energy kJ mol-1 kcal mol-1
ΔG = -40.61 ± 1.39 -9.71 ± 0.33
ΔH = -42.3 ± 2.1 -10.11 ± 0.5
-TΔS = 1.7 ± 3.4 0.41 ± 0.81
J mol-1 K-1 cal mol-1 K-1
ΔS = -5.3 ± 10.7 -1.3 ± 2.6
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MicroCal PEAQ-ITC
VCell = 200.0 𝜇L
VSyringe = 40.0 𝜇L
Molecule: syringe
Partner: cell
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. Grimm, SupraBank 2024, The Temperature-Dependence of Host-Guest Binding Thermodynamics: Experimental and Simulation Studies (dataset). https://doi.org/10.34804/supra.20220330425

Link: https://doi.org/10.34804/supra.20220330425
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

L. M. Grimm, J. Setiadi, B. Tkachenko, P. R. Schreiner, M. K. Gilson, F. Biedermann, Chem. Sci. 2023, DOI 10.1039/d3sc01975f.

Link: https://doi.org/10.1039/D3SC01975F
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of 4,9-Dihydroxydiamantane (4.310344827586207e-06 M) and CB8 (0 — 8.620689655172414e-06 M).