Interaction

curated

Interaction Scheme

Molecule

Hexylammonium
Hexylammonium

Host

Cb6
CB*6

Indicator

Untitled
1-methylbutylammonium

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2.10⋅107 ± 1.00⋅106 M-1
Kd =
logKa = 7.32 ± 0.02
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -41.8 ± 0.12 -9.99 ± 0.03
ΔH = -46.0 ± 0.3 -10.99 ± 0.07
-TΔS = 4.2 ± 0.3 1.0 ± 0.07
J mol-1 K-1 cal mol-1 K-1
ΔS = -14.1 ± 1.0 -3.4 ± 0.2
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MicroCal VP-ITC
VCell = 1400.0 𝜇L
VSyringe = 350.0 𝜇L
Molecule: syringe
Partner: cell
Indicator: cell
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
Please find here information about the dataset this interaction is part of.
Citation:

Y. Inoue, K. Kim, N. Selvapalam, Y. Kim, H. Kim, Y. Ko, M. Rekharsky, SupraBank 2024, Complexation of Aliphatic Ammonium Ions with a Water‐Soluble Cucurbit[6]uril Derivative in Pure Water: Isothermal Calorimetric, NMR, and X‐ray Crystallographic Study (dataset). https://doi.org/10.34804/supra.20240304510

Link: https://doi.org/10.34804/supra.20240304510
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

Y. Kim, H. Kim, Y. H. Ko, N. Selvapalam, M. V. Rekharsky, Y. Inoue, K. Kim, Chemistry A European J 2009, 15, 6143–6151.

Link: https://doi.org/10.1002/chem.200900305
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Hexylammonium (9.523809523809523e-07 M) and CB*6 (0 — 1.9047619047619047e-06 M).