Assessing the Strategic Preparation of Coordination Polymer Particles: A Computational Analysis of the Impact of Different Catechol-Based Ligands
DFT calculations were applied to an iron/catechol derivative system to investigate their effect on the structure of CPPs as a function of (a) metal valence—Fe<sup>+2</sup> and Fe<sup>+3</sup> in high- and low-spin states; (b) type of chelating groups in the catechol derivativ...
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-11-01
|
| Series: | Chemistry Proceedings |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2673-4583/14/1/1 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1846105372463464448 |
|---|---|
| author | Matías Capurso Gabriel Radivoy Fabiana Nador Viviana Dorn |
| author_facet | Matías Capurso Gabriel Radivoy Fabiana Nador Viviana Dorn |
| author_sort | Matías Capurso |
| collection | DOAJ |
| description | DFT calculations were applied to an iron/catechol derivative system to investigate their effect on the structure of CPPs as a function of (a) metal valence—Fe<sup>+2</sup> and Fe<sup>+3</sup> in high- and low-spin states; (b) type of chelating groups in the catechol derivatives and their geometries; and (c) the aliphatic chain length between two chelating groups in a model polydentate ligand. The results indicate that catechol-pyridine and bis-catechol ligands, with Fe<sup>+3</sup> salts, are promising combinations to synthesize CPPs. In addition, the inclusion of an aliphatic chain with four carbons between the chelating groups could enhance polymerization versus monomer formation. |
| format | Article |
| id | doaj-art-a82e12bb8e194a2bbd3648e002867b28 |
| institution | Kabale University |
| issn | 2673-4583 |
| language | English |
| publishDate | 2023-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Chemistry Proceedings |
| spelling | doaj-art-a82e12bb8e194a2bbd3648e002867b282024-12-27T14:17:14ZengMDPI AGChemistry Proceedings2673-45832023-11-01141110.3390/ecsoc-27-16098Assessing the Strategic Preparation of Coordination Polymer Particles: A Computational Analysis of the Impact of Different Catechol-Based LigandsMatías Capurso0Gabriel Radivoy1Fabiana Nador2Viviana Dorn3Instituto de Química del Sur (INQUISUR-CONICET), Departamento de Química, Universidad Nacional del Sur, Av. Alem 1253, Bahía Blanca B8000CPB, ArgentinaInstituto de Química del Sur (INQUISUR-CONICET), Departamento de Química, Universidad Nacional del Sur, Av. Alem 1253, Bahía Blanca B8000CPB, ArgentinaInstituto de Química del Sur (INQUISUR-CONICET), Departamento de Química, Universidad Nacional del Sur, Av. Alem 1253, Bahía Blanca B8000CPB, ArgentinaInstituto de Química del Sur (INQUISUR-CONICET), Departamento de Química, Universidad Nacional del Sur, Av. Alem 1253, Bahía Blanca B8000CPB, ArgentinaDFT calculations were applied to an iron/catechol derivative system to investigate their effect on the structure of CPPs as a function of (a) metal valence—Fe<sup>+2</sup> and Fe<sup>+3</sup> in high- and low-spin states; (b) type of chelating groups in the catechol derivatives and their geometries; and (c) the aliphatic chain length between two chelating groups in a model polydentate ligand. The results indicate that catechol-pyridine and bis-catechol ligands, with Fe<sup>+3</sup> salts, are promising combinations to synthesize CPPs. In addition, the inclusion of an aliphatic chain with four carbons between the chelating groups could enhance polymerization versus monomer formation.https://www.mdpi.com/2673-4583/14/1/1CPPscatecholDFT |
| spellingShingle | Matías Capurso Gabriel Radivoy Fabiana Nador Viviana Dorn Assessing the Strategic Preparation of Coordination Polymer Particles: A Computational Analysis of the Impact of Different Catechol-Based Ligands Chemistry Proceedings CPPs catechol DFT |
| title | Assessing the Strategic Preparation of Coordination Polymer Particles: A Computational Analysis of the Impact of Different Catechol-Based Ligands |
| title_full | Assessing the Strategic Preparation of Coordination Polymer Particles: A Computational Analysis of the Impact of Different Catechol-Based Ligands |
| title_fullStr | Assessing the Strategic Preparation of Coordination Polymer Particles: A Computational Analysis of the Impact of Different Catechol-Based Ligands |
| title_full_unstemmed | Assessing the Strategic Preparation of Coordination Polymer Particles: A Computational Analysis of the Impact of Different Catechol-Based Ligands |
| title_short | Assessing the Strategic Preparation of Coordination Polymer Particles: A Computational Analysis of the Impact of Different Catechol-Based Ligands |
| title_sort | assessing the strategic preparation of coordination polymer particles a computational analysis of the impact of different catechol based ligands |
| topic | CPPs catechol DFT |
| url | https://www.mdpi.com/2673-4583/14/1/1 |
| work_keys_str_mv | AT matiascapurso assessingthestrategicpreparationofcoordinationpolymerparticlesacomputationalanalysisoftheimpactofdifferentcatecholbasedligands AT gabrielradivoy assessingthestrategicpreparationofcoordinationpolymerparticlesacomputationalanalysisoftheimpactofdifferentcatecholbasedligands AT fabiananador assessingthestrategicpreparationofcoordinationpolymerparticlesacomputationalanalysisoftheimpactofdifferentcatecholbasedligands AT vivianadorn assessingthestrategicpreparationofcoordinationpolymerparticlesacomputationalanalysisoftheimpactofdifferentcatecholbasedligands |