From Achiral Precursors to Copper Helical Coordination Polymers: Magnetic Properties and Electronic Structure
We introduce two novel one-dimensional coordination polymers (CPs) with helical arrangements based on copper(II) and an achiral Schiff base ligand, [Cu(L)(DMF)(X)]n (X = NO3– (1) and Cl– (2)), where L = 2-{[(pyridin-3-yl)imino]methyl}phenol. Both structures crystallize in an orthorhombic unit cell with a P212121 space group. In both compounds, unconventional noncovalent interactions are fundamental for the structural features, modulating the dihedral angle ca. 70° between the two aromatic rings that are part of the organic ligand. Magnetic measurements indicate that weak antiferromagnetic interactions predominate in both CPs, with a J value of −3.34 cm–1 for 1 and −4.95 cm–1 for 2, corroborated by ab initio first-principles calculations. Furthermore, electronic structure analyses reveal a semiconductor behavior for both CPs. First-principles calculations predict small polaron localization around the Cu sites, with a higher formation of electron polarons in compound 1 than in 2.
Authors
- Sebastian E. Reyes‐Lillo (ORCID: https://orcid.org/0000-0003-0012-9958)
- Carlos Cruz (ORCID: https://orcid.org/0000-0002-2644-4297)
- Diego Venegas‐Yazigi (ORCID: https://orcid.org/0000-0001-7816-2841)
- Javier Campo (ORCID: https://orcid.org/0000-0002-3600-1721)
- Verónica Paredes‐García (ORCID: https://orcid.org/0000-0002-7537-7430)
- Abdul M. Reyes (ORCID: https://orcid.org/0000-0001-6997-0054)
- Francisco Rubio (ORCID: https://orcid.org/0000-0002-6093-3465)
- Sofía Huechucura
Institutions
- Universidad de Santiago de Chile (CL)
- Universidad Andrés Bello (CL)
- Universidad de Zaragoza (ES)
- Millennium Initiative for Collaborative Research on Bacterial Resistance (CL)
- Instituto de Nanociencia y Materiales de Aragón (ES)
- Universidad del Valle (CO)
Publication Details
- Journal
- Crystal Growth & Design
- Published
- 2024-08-21
- DOI
- https://doi.org/10.1021/acs.cgd.4c00642
- Citations
- 4
- Primary Topic
- Metal-Organic Frameworks: Synthesis and Applications
- Type
- article
- Field-Weighted Citation Impact
- 0.63
Funders
- U.S. Department of Energy
- Ministerio de Ciencia e Innovación
- Gobierno de Aragón
- Universidad Andrés Bello
- Agencia Nacional de Investigación y Desarrollo
- Comisión Nacional de Investigación Científica y Tecnológica
- Consejo Superior de Investigaciones Científicas
- Agencia Estatal de Investigación
- Fondo Nacional de Desarrollo Científico y Tecnológico
- Centro para el Desarrollo de la Nanociencia y la Nanotecnología