Interaction

curated

Interaction Scheme

Molecule

Untitled
TBAI

c = 0.0 — 42400.0 µM

Host

Bisurea receptor
bisurea-receptor

c = 1880.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 150.0 ± 10.0 M-1
Kd =
logKa = 2.18 ± 0.03
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -12.42 ± 0.17 -2.97 ± 0.04
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents CDCl3 99.85 %
water 0.15 %
Please find here information about the dataset this interaction is part of.
Citation:

B. W. Tresca, L. N. Zakharov, M. M. Haley, D. W. Johnson, C. N. Carroll, SupraBank 2024, Aryl C–H⋯Cl− hydrogen bonding in a fluorescent anion sensor (dataset). https://doi.org/10.34804/supra.20220628434

Link: https://doi.org/10.34804/supra.20220628434
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

B. W. Tresca, L. N. Zakharov, C. N. Carroll, D. W. Johnson, M. M. Haley, Chem. Commun. 2013, 49, 7240.

Link: https://doi.org/10.1039/c3cc44574g
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of TBAI (0.13333333333333333 M) and bisurea-receptor (0 — 0.26666666666666666 M).