Interaction

curated

Interaction Scheme

Molecule

Ferrocen amino
(Ferrocen-1-yl)methyltrimethylammonium

c = 0.0 — 625.0 µM

Host

Inverted cb7 2
Inverted CB[7]

c = 200.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2.20⋅106 ± 1.00⋅105 M-1
Kd =
logKa = 6.34 ± 0.02
T 30.0 °C ≈ 303 K
Energy kJ mol-1 kcal mol-1
ΔG = -36.81 ± 0.11 -8.8 ± 0.03
ΔH = -54.52 ± 189.62 -13.03 ± 45.32
-TΔS = 17.72 4.24
J mol-1 K-1 cal mol-1 K-1
ΔS = -58.5 -14.0
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 VP-ITC
VCell = 1400.0 𝜇L
VSyringe = 350.0 𝜇L
cmolecule = 5000.0 𝜇M    syringe
cpartner = 200.0 𝜇M    cell
Ninjection = 50
Vinjection = 4.0 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. Isaacs, P. Y. Zavalij, K. Kim, Y. H. Ko, N. Selvapalam, Y. Kim, H. Kim, S. Liu, S. Park, G. Kim, H. Lee, SupraBank 2024, The Inverted Cucurbit[n]uril Family (dataset). https://doi.org/10.34804/supra.20231010495

Link: https://doi.org/10.34804/supra.20231010495
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

L. Isaacs, S.-K. Park, S. Liu, Y. H. Ko, N. Selvapalam, Y. Kim, H. Kim, P. Y. Zavalij, G.-H. Kim, H.-S. Lee, et al., J. Am. Chem. Soc. 2005, 127, 18000–18001.

Link: https://doi.org/10.1021/ja056988k
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of (Ferrocen-1-yl)methyltrimethylammonium (9.090909090909091e-06 M) and Inverted CB[7] (0 — 1.8181818181818182e-05 M).