Interaction Scheme

Molecule

1 heptylammonium
1-Heptylammonium

Host

Cb6
CB6

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 5800.0 ± 150.0 M-1
Kd =
logKa = 3.76 ± 0.01
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -21.48 ± 0.06 -5.13 ± 0.01
ΔH = -18.9 ± 0.3 -4.52 ± 0.07
-TΔS = -2.6 ± 0.3 -0.62 ± 0.07
J mol-1 K-1 cal mol-1 K-1
ΔS = 8.7 ± 1.0 2.1 ± 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
Molecule: syringe
Partner: syringe
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents water 100.0 %
Additives sodium chloride 50.0 mM
Total concentration 50.0 mM
Please find here information about the dataset this interaction is part of.
Citation:

M. V. Rekharsky, Y. Inoue, K. Kim, Y. H. Ko, N. Selvapalam, SupraBank 2024, Complexation Thermodynamics of Cucurbit[6]uril with Aliphatic Alcohols, Amines, and Diamines (dataset). https://doi.org/10.34804/supra.20210928377

Link: https://doi.org/10.34804/supra.20210928377
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

M. V. Rekharsky, Y. H. Ko, N. Selvapalam, K. Kim, Y. Inoue, Supramolecular Chemistry 2007, 19, 39–46.

Link: https://doi.org/10.1080/10610270600915292
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of 1-Heptylammonium (0.0034482758620689655 M) and CB6 (0 — 0.006896551724137931 M).