Interaction

curated

Interaction Scheme

Molecule

Untitled
dibromomethane

c = 0.0 — 119000.0 µM

Host

Tmax cl
TMAX-Cl

c = 15000.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 45.0 ± 10.0 M-1
Kd =
logKa = 1.65 ± 0.1
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -9.44 ± 0.56 -2.26 ± 0.13
Comment
guest was added in the neat state
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 = 4.46 ppm
δbound = 4.595 ppm
Δδbound = 0.13 ppm
δbound⁄δfree = 1.03
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, 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 dibromomethane (0.4444444444444444 M) and TMAX-Cl (0 — 0.8888888888888888 M).