Interaction

curated

Interaction Scheme

Molecule

Untitled
1,1'-(1,4-phenylenebis(methylene))bis(pyridin-1...

c = 1000.0 µM

Host

Cb7
CB7

c = 1000.0 µM

Indicator

1 1' bis%28trimethylammoniomethyl%29ferrocene iodide
1,1'-Bis(trimethylammoniomethyl)ferrocene iodide

c = 1000.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 6.50⋅105 M-1
Kd =
logKa = 5.81
T 25.0 °C ≈ 298 K
kin= 0.624 ± M-1s-1
kout= 9.6e-07 ± s-1
Energy kJ mol-1 kcal mol-1
ΔG = -33.18 -7.93
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus 1H
Detailed information about the solvation.
Solvent System Single Solvent
Solvent Deuterium Oxide
pH 7.3
Please find here information about the dataset this interaction is part of.
Citation:

I. Neira, M. D. Garcia, C. Peinador, A. Kaifer, SupraBank 2024, Terminal Carboxylate Effects on the Thermodynamics and Kinetics of Cucurbit[7]uril Binding to Guests Containing a Central Bis(Pyridinium)-Xylylene Site (dataset). https://doi.org/10.34804/supra.20210928220

Link: https://doi.org/10.34804/supra.20210928220
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

I. Neira, M. D. García, C. Peinador, A. E. Kaifer, J. Org. Chem. 2019, 84, 2325–2329.

Link: https://doi.org/10.1021/acs.joc.8b02993
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 1,1'-(1,4-phenylenebis(methylene))bis(pyridin-1-ium-4-carboxylate) (3.076923076923077e-05 M) and CB7 (0 — 6.153846153846154e-05 M).