Interaction

curated

Interaction Scheme

Molecule

Untitled
TBACl

c = 0.0 — 3767.16 µM

Host

Pseudocyclopeptide 1 i
Pseudocyclopeptide iodide

c = 700.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2692.0 M-1
Kd =
logKa = 3.43
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -19.58 -4.68
ΔH = -1.4 ± 0.14 -0.33 ± 0.03
-TΔS = -18.2 ± 1.82 -4.35 ± 0.43
J mol-1 K-1 cal mol-1 K-1
ΔS = 61.0 ± 6.1 14.6 ± 1.5
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MircoCal VP-ITC
VCell = 1400.0 𝜇L
VSyringe = 350.0 𝜇L
cmolecule = 26500.0 𝜇M    syringe
cpartner = 700.0 𝜇M    cell
Ninjection = 29
Vinjection = 8.0 𝜇L
Vinit = 8.0 𝜇L
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents dimethyl sulfoxide 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
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of TBACl (0.007429420505200594 M) and Pseudocyclopeptide iodide (0 — 0.014858841010401188 M).