Insights into phonons and spin–lattice relaxation in copper( ii ) and vanadyl( iv ) porphyrin metal–organic frameworks from density functional theory

Key Points

• This research aims to understand why spin-lattice relaxation times differ between metal-organic frameworks and molecular crystals.
• Analyzed phonons and spin-phonon coupling using periodic density functional theory.
• Utilized Raman spectroscopy to study the properties of metal-organic frameworks.
• Compared findings between copper(II) and vanadyl(IV) porphyrin frameworks.
• Identified distinct phonon behaviors in metal-organic frameworks versus molecular crystals.
• Demonstrated the significant role of spin-phonon coupling in influencing relaxation times.
• Observed variations in relaxation times corresponding to different metal centers.