Interaction Scheme

Molecule

Ferrocene
1-(hydroxymethyl)-ferrocene

c = 0.0 — 441.0 µM

Host

Beta cd
β-CD

c = 196.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 4620.0 ± 2080.0 M-1
Kd =
logKa = 3.66 ± 0.21
T 55.0 °C 328 K
Energy kJ mol-1 kcal mol-1
ΔG = -23.02 ± 1.32 -5.5 ± 0.32
ΔH = -36.8 ± 2.9 -8.8 ± 0.69
-TΔS = 13.8 ± 3.4 3.3 ± 0.81
J mol-1 K-1 cal mol-1 K-1
ΔS = -42.1 ± 10.4 -10.1 ± 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
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of 1-(hydroxymethyl)-ferrocene (0.004329004329004329 M) and β-CD (0 — 0.008658008658008658 M).