Interaction

curated

Interaction Scheme

Molecule

Acetone
Acetone

c = 0.0 — 277.78 µM

Host

Cb8
CB8

c = 500.0 µM

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...

c = 500.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 5340.0 ± 481.0 M-1
Kd =
logKa = 3.73 ± 0.04
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -21.28 ± 0.22 -5.09 ± 0.05
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
cmolecule = 10000.0 𝜇M    syringe
cpartner = 500.0 𝜇M    cell
ccofactor = 500.0 𝜇M    cell
Ninjection = 16
Vinjection = 10.0 𝜇L
Vinit = 2.0 𝜇L
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
pH 7.0
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 Acetone (0.003745318352059925 M) and CB8 (0 — 0.00749063670411985 M).