Interaction Scheme

Molecule

Untitled
Diamantan-4-ol

c = 0.0 — 20.0 µM

Host

Cb8
CB8

c = 11.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.06⋅107 ± 5.11⋅106 M-1
Kd =
logKa = 7.03 ± 0.23
T 35.0 °C 308 K
Energy kJ mol-1 kcal mol-1
ΔG = -41.45 ± 1.35 -9.91 ± 0.32
ΔH = -35.6 ± 2.1 -8.51 ± 0.5
-TΔS = -5.8 ± 3.4 -1.39 ± 0.81
J mol-1 K-1 cal mol-1 K-1
ΔS = 18.8 ± 11.0 4.5 ± 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
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of Diamantan-4-ol (1.8867924528301887e-06 M) and CB8 (0 — 3.7735849056603773e-06 M).