Interaction Scheme

Molecule

1 methyl 3   6  %283 methylimidazol 3 ium 1 yl%29methyl naphthalen 2 yl methyl imidazol 1 ium
1-methyl-3-[[6-[(3-methylimidazol-3-ium-1-yl)me...

Host

Cb7
CB7

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 5.31⋅106 ± 2.50⋅105 M-1
Kd =
logKa = 6.73 ± 0.02
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -38.39 ± 0.12 -9.18 ± 0.03
ΔH = -23.75 ± 6.9 -5.68 ± 1.65
-TΔS = -14.6 -3.49
J mol-1 K-1 cal mol-1 K-1
ΔS = 49.0 11.7
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
Molecule: syringe
Partner: cell
Vinjection = 2.0 𝜇L
Vinit = 10.0 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 2022, 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 1-methyl-3-[[6-[(3-methylimidazol-3-ium-1-yl)methyl]naphthalen-2-yl]methyl]imidazol-1-ium (3.766478342749529e-06 M) and CB7 (0 — 7.532956685499058e-06 M).