Insights into phonons and spin–lattice relaxation in copper( ii ) and vanadyl( iv ) porphyrin metal–organic frameworks from density functional theory
Abstract
-point phonon mode. Furthermore, we analysed correlations with the magnitude of the SPCs, the symmetry of the modes, and the in-plane and out-of-plane distortion of the porphyrin framework. Our results reveal that no single descriptor (frequency, symmetry, or distortion magnitude) can reliably predict the SPC strength, highlighting the multifactorial nature of the SPCs in these systems. This complexity underscores the importance of explicit computational treatments for identifying the key phonon modes that drive spin-lattice relaxation, while spectroscopic techniques such as low-frequency vibrational spectroscopy can provide complementary validation and qualitative insights.
Fields of Study & Subjects
Metal-Organic Frameworks: Synthesis and Applications
Magnetism in coordination complexes
Organic and Molecular Conductors Research
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 28
- Issue
- 4
- Pages
- 2858–2872
- Publication date
- 1 January 2026
- Language
- EN