Advanced Characterization and Crystal Engineering of Coordination Polymers and Hybrid Frameworks

Dear Colleagues,

Research on coordination compounds, coordination polymers, MOFs, and hybrid crystalline frameworks has progressed rapidly, driven by increasingly powerful and integrated characterization methods. Modern studies now combine structural, spectroscopic, thermal, porosity, and computational techniques to build a comprehensive understanding of how atomic-scale arrangements dictate the functional behaviour of crystalline materials. This Special Issue highlights these developments and showcases how such multidimensional approaches are reshaping crystal engineering and materials design, with a particular focus on coordination polymers and metal–organic frameworks (MOFs) as representative classes of hybrid frameworks.

Structural methods, including single-crystal and powder X-ray diffraction, Rietveld refinement, and Hirshfeld surface or energy framework analysis, remain essential for elucidating bonding, packing interactions, and supramolecular organization. Complementary spectroscopies such as IR, Raman, UV–vis, and solid-state NMR/EPR deepen this picture by probing coordination environments, electronic structure, dynamics, and defects. Together with thermal analysis (TG/DSC/TG–FTIR), sorption and porosity measurements (BET), and the monitoring of stimuli-responsive behaviour, these techniques provide a multidimensional view of structure–function relationships in coordination materials.

The increasing integration of computation has been equally transformative. DFT, NMR crystallography, structure prediction, and machine learning models now accelerate discovery by enabling predictive insight into stability, reactivity, diffusion, photophysical properties, and catalytic performance. Combined with experimental innovation, these tools support targeted ligand design, framework topology control, defect engineering, and the rational manipulation of polymorphs and solvates, key elements of contemporary crystal engineering.

The contributions in this Special Issue reflect this broad and dynamic landscape. They report advances in structural elucidation, spectroscopic and thermal analysis, porosity and transport studies, and computational design, spanning applications in catalysis, separations, optical and magnetic materials, and bioinorganic and medicinal chemistry. Together, they demonstrate how integrated characterization and deliberate framework design can drive the development of next-generation functional crystalline materials.

We extend our gratitude to all authors, reviewers, and the editorial team for their valuable contributions. We hope this collection inspires new connections across crystallography, spectroscopy, materials chemistry, and computational modelling and stimulates continued innovation at the interface of structure, dynamics, and function in coordination-based crystalline systems.

Dr. Nomampondo Penelope Magwa
Dr. Gareth Mostyn Watkins
Guest Editors

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• coordination compounds
• MOFs
• hybrid crystalline materials
• crystal engineering
• X-ray diffraction
• spectroscopy
• thermal analysis
• porosity and BET
• computational chemistry (DFT/ML)
• catalysis
• gas separations
• bioinorganic materials