Interaction

curated

Interaction Scheme

Molecule

Untitled
Na+

Host

3 3' 1 4 10 13 tetraoxa 7 16 diazacyclooctadecane 7 16 diylbis%28methylene%29 bis n %282 hydroxyphenyl%29 2 hydroxy 5 bromobenzenemethanimine
3,3'-[1,4,10,13-tetraoxa-7,16-diazacyclooctadec...

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2.95⋅104 ± 2722.01 M-1
Kd =
logKa = 4.47 ± 0.04
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -25.51 ± 0.23 -6.1 ± 0.05
ΔH = -33.8 ± 0.9 -8.08 ± 0.22
-TΔS = 8.29 1.98
J mol-1 K-1 cal mol-1 K-1
ΔS = -27.8 -6.6
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: syringe
Detailed information about the solvation.
Solvent System Single Solvent
Solvent methanol
Please find here information about the dataset this interaction is part of.
Citation:

A. V. Bordunov, J. S. Bradshaw, V. N. Pastushok, X. X. Zhang, X. Kou, N. Kent Dalley, Z. Yang, P. B. Savage, R. M. Izatt, SupraBank 2024, Azacrown ethers containing oximic and Schiff base sidearms - potential heteronuclear metal ion receptors (dataset). https://doi.org/10.34804/supra.20210928115

Link: https://doi.org/10.34804/supra.20210928115
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

A. V. Bordunov, J. S. Bradshaw, V. N. Pastushok, X. X. Zhang, X. Kou, N. Kent Dalley, Z. Yang, P. B. Savage, R. M. Izatt, Tetrahedron 1997, 53, 17595–17606.

Link: https://doi.org/10.1016/S0040-4020(97)10229-0
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Na+ (0.0006776883643279754 M) and 3,3'-[1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-diylbis(methylene)]bis[n-(2-hydroxyphenyl)-2-hydroxy-5-bromobenzenemethanimine] (0 — 0.0013553767286559508 M).