Interaction Scheme

Molecule

Untitled
Octyltrimethylammonium bromide

c = 0.0 — 215.4 µM

Host

Cb8
CB8

c = 130.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.04⋅106 ± 7.00⋅104 M-1
Kd =
logKa = 6.02 ± 0.03
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -34.35 ± 0.17 -8.21 ± 0.04
ΔH = -22.8 ± 0.1 -5.45 ± 0.02
-TΔS = -11.5 ± 0.2 -2.75 ± 0.05
J mol-1 K-1 cal mol-1 K-1
ΔS = 38.6 ± 0.7 9.2 ± 0.2
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
cmolecule = 2500.0 𝜇M    syringe
cpartner = 130.0 𝜇M    cell
Ninjection = 33
Vinjection = 4.0 𝜇L
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents water
Additives Sodium acetate 50.0 mM
Please find here information about the dataset this interaction is part of.
Citation:

K. Kim, Y. H. Ko, Y. Kim, H. Kim, SupraBank 2024, U-Shaped Conformation of Alkyl Chains Bound to a Synthetic Receptor Cucurbit[8]uril (dataset). https://doi.org/10.34804/supra.20210928125

Link: https://doi.org/10.34804/supra.20210928125
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

Y. H. Ko, Y. Kim, H. Kim, K. Kim, Chem. Asian J. 2010, 6, 652–657.

Link: https://doi.org/10.1002/asia.201000665
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of Octyltrimethylammonium bromide (1.923076923076923e-05 M) and CB8 (0 — 3.846153846153846e-05 M).