Interaction

curated

Interaction Scheme

Molecule

Nitrate ion
NO3-

c ≈ 0.0 — 3740.0 µM

Host

Carboxyprop bu1
Dodecakis(3‐carboxypropyl)bambus[6]uril

c = 863.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1000.0 ± 200.0 M-1
Kd =
logKa = 3.0 ± 0.09
T 30.0 °C ≈ 303 K
Energy kJ mol-1 kcal mol-1
ΔG = -17.41 ± 0.51 -4.16 ± 0.12
ΔH = -46.5 ± 0.6 -11.11 ± 0.14
-TΔS = 29.1 6.96
J mol-1 K-1 cal mol-1 K-1
ΔS = -96.0 -22.9
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 = 18700.0 𝜇M    syringe
cpartner = 863.0 𝜇M    cell
Vinjection = 10.0 𝜇L
Vinit = 10.0 𝜇L
Detailed information about the solvation.
Solvent System Buffer System 30 mM phosphate pH-7.2
Solvents water
Additives dihydrogen phos...
hydrogenphosphate
Source of Concentration estimated
Total concentration 30.0 mM
pH 7.2
Please find here information about the dataset this interaction is part of.
Citation:

V. Havel, V. Sindelar, M. Babiak, SupraBank 2024, Modulation of Bambusuril Anion Affinity in Water (dataset). https://doi.org/10.34804/supra.20210928363

Link: https://doi.org/10.34804/supra.20210928363
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

V. Havel, M. Babiak, V. Sindelar, Chem. Eur. J. 2017, 23, 8963–8968.

Link: https://doi.org/10.1002/chem.201701316
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of NO3- (0.02 M) and Dodecakis(3‐carboxypropyl)bambus[6]uril (0 — 0.04 M).