Interaction

curated

Interaction Scheme

Molecule

Untitled
1,6-Hexandiammonium

Host

Cb6
CB*6

Indicator

Hexylammonium
Hexylammonium

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 3.40⋅1010 ± 4.00⋅109 M-1
Kd =
logKa = 10.53 ± 0.05
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -60.11 ± 0.29 -14.37 ± 0.07
ΔH = -57.3 ± 0.5 -13.7 ± 0.12
-TΔS = -2.8 ± 0.6 -0.67 ± 0.14
J mol-1 K-1 cal mol-1 K-1
ΔS = 9.4 ± 2.0 2.2 ± 0.5
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 1,6-Hexandiammonium (5.88235294117647e-10 M) and CB*6 (0 — 1.176470588235294e-09 M).