Assessing the Strategic Preparation of Coordination Polymer Particles: A Computational Analysis of the Impact of Different Catechol-Based Ligands †
Abstract
:1. Introduction
2. Methods
3. Results and Discussion
- The use of Fe+3 and Fe+2 in high- and low-spin states;
- The type of chelating groups in catechol derivatives as well as their geometries;
- The aliphatic chain length between the two chelating groups in a model polydentate ligand.
3.1. Analysis of Metallic Species and Organic Chelating Groups
3.2. Effect of the Methylene Spacers between the Chelating Groups
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Complex | Fe+3 | Fe+2 |
---|---|---|
trans-Fe(cat)2(pyr)2 | −12 | −21 |
cis-Fe(cat)2(pyr)2 | −22 | −18 |
Fe(cat)2 | −21 | −25 |
Fe(cat)3 | −28 | −45 |
trans-Fe(cat)2(thiol)2 | −21 | −34 |
cis-Fe(cat)2(thiol)2 | −24 | −57 |
Metallic ion | [Fe(cat)2(pyr)2] | [Fe(cat)2] | [Fe(cat)3] | [Fe(cat)2(thiol)2] | |||
---|---|---|---|---|---|---|---|
trans | cis | tetrahedrical | planar | trans | cis | ||
Fe+3 | −1609 | −1602 | −1582 | −1569 | −1558 | −1455 | −1460 |
Fe+2 | −848 | −838 | −832 | −831 | −648 | −546 | −570 |
model ligand n = | cis-monomer (kcal/mol) | trans-monomer (kcal/mol) | ∆E = Ecis − Etrans (kcal/mol) |
---|---|---|---|
2 | no formation | no formation | - |
3 | 0 | 5 | −5 |
4 | 16 | 21 | −5 |
6 | 29 | 34 | −6 |
8 | 46 | 50 | −4 |
model ligand n = | cis-monomer (kcal/mol) | dimer (kcal/mol) | ∆E = Edim − Emon (kcal/mol) |
---|---|---|---|
3 | 0 | 11 | 11 |
4 | 16 | 0 | −16 |
6 | 29 | 20 | −8 |
8 | 46 | 39 | −6 |
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Capurso, M.; Radivoy, G.; Nador, F.; Dorn, V. Assessing the Strategic Preparation of Coordination Polymer Particles: A Computational Analysis of the Impact of Different Catechol-Based Ligands. Chem. Proc. 2023, 14, 1. https://doi.org/10.3390/ecsoc-27-16098
Capurso M, Radivoy G, Nador F, Dorn V. Assessing the Strategic Preparation of Coordination Polymer Particles: A Computational Analysis of the Impact of Different Catechol-Based Ligands. Chemistry Proceedings. 2023; 14(1):1. https://doi.org/10.3390/ecsoc-27-16098
Chicago/Turabian StyleCapurso, Matías, Gabriel Radivoy, Fabiana Nador, and Viviana Dorn. 2023. "Assessing the Strategic Preparation of Coordination Polymer Particles: A Computational Analysis of the Impact of Different Catechol-Based Ligands" Chemistry Proceedings 14, no. 1: 1. https://doi.org/10.3390/ecsoc-27-16098