Journal
CHEMPHYSCHEM
Volume 20, Issue 21, Pages 2742-2747Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201900853
Keywords
density functional theory; metal-ligand complexes; pressure; quantum chemical modeling; spin crossover
Funding
- Deutsche Forschungsgemeinschaft [STA 1526/1-1, STA 1526/21]
- DOE funded hydrogen storage consortium
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Spin state switching on external stimuli is a phenomenon with wide applicability, ranging from molecular electronics to gas activation in nanoporous frameworks. Here, we model the spin crossover as a function of the hydrostatic pressure in octahedrally coordinated transition metal centers by applying a field of effective nuclear forces that compress the molecule towards its centroid. For spin crossover in first-row transition metals coordinated by hydrogen, nitrogen, and carbon monoxide, we find the pressure required for spin transition to be a function of the ligand position in the spectrochemical sequence. While pressures on the order of 1 GPa are required to flip spins in homogeneously ligated octahedral sites, we demonstrate a fivefold decrease in spin transition pressure for the archetypal strong field ligand carbon monoxide in octahedrally coordinated Fe2+ in [Fe(II)(NH3)(5)CO](2+).
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