Interaction Scheme

Molecule

Adamantanol
1-Adamantanol

c = 0.0 — 450.0 µM

Host

Beta cd
β-CD

c = 196.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2.50⋅104 ± 1.09⋅104 M-1
Kd =
logKa = 4.4 ± 0.2
T 55.0 °C 328 K
Energy kJ mol-1 kcal mol-1
ΔG = -27.63 ± 1.27 -6.6 ± 0.3
ΔH = -36.8 ± 1.7 -8.8 ± 0.41
-TΔS = 9.2 ± 3.4 2.2 ± 0.81
J mol-1 K-1 cal mol-1 K-1
ΔS = -28.0 ± 10.4 -6.7 ± 2.5
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 2023, 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
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of 1-Adamantanol (0.0008 M) and β-CD (0 — 0.0016 M).