Interaction Scheme

Molecule

2 6 dihydroxynaphthalene
2,6-Dihydroxynaphthalene

Host

Cb8
CB8

Cofactor

1 methyl 3   4  4  %283 methylimidazol 3 ium 1 yl%29methyl phenyl phenyl methyl imidazol 1 ium
1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl...

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2.16⋅104 ± 682.0 M-1
Kd =
logKa = 4.33 ± 0.01
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -24.74 ± 0.08 -5.91 ± 0.02
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Associative Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MicroCal VP-ITC
VCell = 1400.0 𝜇L
VSyringe = 350.0 𝜇L
Molecule: syringe
Partner: cell
Cofactor: cell
Ninjection = 16
Vinjection = 10.0 𝜇L
Vinit = 2.0 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:

O. A. Scherman, F. Biedermann, D. Jiao, SupraBank 2024, Size Selective Supramolecular Cages from Aryl-Bisimidazolium Derivatives and Cucurbit[8]uril (dataset). https://doi.org/10.34804/supra.2021092863

Link: https://doi.org/10.34804/supra.2021092863
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

D. Jiao, F. Biedermann, O. A. Scherman, Org. Lett. 2011, 13, 3044–3047.

Link: https://doi.org/10.1021/ol200911w
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of 2,6-Dihydroxynaphthalene (0.000925925925925926 M) and CB8 (0 — 0.001851851851851852 M).