Interaction

curated

Interaction Scheme

Molecule

Untitled
Sodium bromide

c ≈ 0.0 — 16500.0 µM

Host

Tmax cl
TMAX-Cl

c = 250.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 978.0 ± 14.0 M-1
Kd =
logKa = 2.99 ± 0.01
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -17.07 ± 0.04 -4.08 ± 0.01
ΔH = -17.9 -4.28
-TΔS = 0.7 0.17
J mol-1 K-1 cal mol-1 K-1
ΔS = -2.3 -0.6
Comment
errors in H and S are <10%; variable injection
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 = 60000.0 𝜇M    syringe
cpartner = 250.0 𝜇M    cell
Detailed information about the solvation.
Solvent System Buffer System 10 mM phosphate pH-3.0
Solvents water
Additives Sodium dihydrog... 8.866 mM
Phosphoric acid 1.134 mM
Source of Concentration real
Total concentration 10.0 mM
pH 3.0
Please find here information about the dataset this interaction is part of.
Citation:

B. C. Gibb, W. Yao, J. Jordan, H. R. Aziz, SupraBank 2024, Dual Binding Modes of a Small Cavitand (dataset). https://doi.org/10.34804/supra.20220424429

Link: https://doi.org/10.34804/supra.20220424429
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

H. R. Aziz, W. Yao, J. H. Jordan, B. C. Gibb, Supramolecular Chemistry 2021, 1–6.

Link: https://doi.org/10.1080/10610278.2021.1987433
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Sodium bromide (0.02044989775051125 M) and TMAX-Cl (0 — 0.0408997955010225 M).