Interaction

curated

Interaction Scheme

Molecule

Untitled
Sodium iodide

c = 0.0 — 1111.0 µM

Host

Tmax cl
TMAX-Cl

c = 400.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.28⋅104 ± 1450.0 M-1
Kd =
logKa = 4.11 ± 0.05
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -23.44 ± 0.28 -5.6 ± 0.07
Comment
Ka was determined using the competitive model against Cl counterion of host.
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus H-1
δfree = 7.49 ppm
δbound = 7.67 ppm
Δδbound = 0.18 ppm
δbound⁄δfree = 1.02
Detailed information about the solvation.
Solvent System Single Solvent
Solvent Deuterium Oxide
Please find here information about the dataset this interaction is part of.
Citation:

B. C. Gibb, H. Ashbaugh, J. Jordan, J. T. Mague, SupraBank 2024, Buffer and Salt Effects in Aqueous Host–Guest Systems: Screening, Competitive Binding, or Both? (dataset). https://doi.org/10.34804/supra.20220422428

Link: https://doi.org/10.34804/supra.20220422428
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

J. H. Jordan, H. S. Ashbaugh, J. T. Mague, B. C. Gibb, J. Am. Chem. Soc. 2021, 143, 18605–18616.

Link: https://doi.org/10.1021/jacs.1c08457
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Sodium iodide (0.0015625 M) and TMAX-Cl (0 — 0.003125 M).