Interaction

curated

Interaction Scheme

Molecule

Ferrocene
1-(hydroxymethyl)-ferrocene

c = 0.0 — 100.0 µM

Host

Cb7
CB7

c = 63.0 µM

Indicator

L phenylalanine
L-Phe

c = 1500.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2.50⋅109 ± 1.23⋅1010 M-1
Kd =
logKa = 9.4 ± NaN
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -53.64 ± NaN -12.82 ± NaN
ΔH = -88.3 ± 1.7 -21.1 ± 0.41
-TΔS = 34.7 ± 3.4 8.29 ± 0.81
J mol-1 K-1 cal mol-1 K-1
ΔS = -116.4 ± 11.4 -27.8 ± 2.7
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MicroCal PEAQ-ITC
VCell = 200.0 𝜇L
VSyringe = 40.0 𝜇L
Molecule: syringe
cpartner = 63.0 𝜇M    cell
cindicator = 1500.0 𝜇M    cell
Ninjection = 15
Vinit = 0.4 𝜇L
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 Role of Packing, Dispersion, Electrostatics, and Solvation in High-Affinity Complexes of Cucurbit[n]urils with Uncharged Polar Guests (dataset). https://doi.org/10.34804/supra.20220323420

Link: https://doi.org/10.34804/supra.20220323420
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

L. M. Grimm, S. Spicher, B. Tkachenko, P. R. Schreiner, S. Grimme, F. Biedermann, Chemistry A European J 2022, 28, DOI 10.1002/chem.202200529.

Link: https://doi.org/10.1002/chem.202200529
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 1-(hydroxymethyl)-ferrocene (8.0e-09 M) and CB7 (0 — 1.6e-08 M).