Interaction

curated

Interaction Scheme

Molecule

Untitled
Pentane-1,5-diammonium

Host

Cb6
CB*6

Indicator

Hexylammonium
Hexylammonium

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 6.60⋅1010 ± 2.00⋅109 M-1
Kd =
logKa = 10.82 ± 0.01
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -61.76 ± 0.08 -14.76 ± 0.02
ΔH = -53.6 ± 0.2 -12.81 ± 0.05
-TΔS = -8.2 ± 0.2 -1.96 ± 0.05
J mol-1 K-1 cal mol-1 K-1
ΔS = 27.5 ± 0.7 6.6 ± 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 Pentane-1,5-diammonium (3.0303030303030305e-10 M) and CB*6 (0 — 6.060606060606061e-10 M).