Interaction Scheme

Molecule

Untitled
TBACl

c = 0.0 — 2500.0 µM

Host

Pseudocyclopeptide 1 i
Pseudocyclopeptide iodide

c = 250.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1905.46 M-1
Kd =
logKa = 3.28
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -18.72 -4.47
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
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents DMSO-d6 97.5 %
water 2.5 %
Please find here information about the dataset this interaction is part of.
Citation:

D. Mungalpara, S. Stegmüller, S. Kubik, SupraBank 2024, A neutral halogen bonding macrocyclic anion receptor based on a pseudocyclopeptide with three 5-iodo-1,2,3-triazole subunits (dataset). https://doi.org/10.34804/supra.2021092855

Link: https://doi.org/10.34804/supra.2021092855
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

D. Mungalpara, S. Stegmüller, S. Kubik, Chem. Commun. 2017, 53, 5095–5098.

Link: https://doi.org/10.1039/c7cc02424j
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of TBACl (0.010496153159866909 M) and Pseudocyclopeptide iodide (0 — 0.020992306319733818 M).