Interaction Scheme

Molecule

Untitled
Monoquat

Host

Cb7
CB7

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.20⋅106 ± 1.00⋅105 M-1
Kd =
logKa = 6.08 ± 0.04
T 27.0 °C 300 K
Energy kJ mol-1 kcal mol-1
ΔG = -34.93 ± 0.21 -8.35 ± 0.05
ΔH = -23.01 ± 0.42 -5.5 ± 0.1
-TΔS = -11.72 ± 0.84 -2.8 ± 0.2
J mol-1 K-1 cal mol-1 K-1
ΔS = 39.0 ± 2.8 9.3 ± 0.7
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: syringe
Detailed information about the solvation.
Solvent System Buffer System 10 mM phosphate pH-7.0
Solvents water
Source of Concentration
Total concentration 10.0 mM
pH 7.0
Please find here information about the dataset this interaction is part of.
Citation:

A. R. Urbach, G. A. Vincil, SupraBank 2022, Effects of the number and placement of positive charges on viologen–cucurbit[n]uril interactions (dataset). https://doi.org/10.34804/supra.20210928198

Link: https://doi.org/10.34804/supra.20210928198
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

G. A. Vincil, A. R. Urbach, Supramolecular Chemistry 2008, 20, 681–687.

Link: https://doi.org/10.1080/10610270701689572
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of Monoquat (1.6666666666666667e-05 M) and CB7 (0 — 3.3333333333333335e-05 M).