Molecular spin crossover materials: Review of the lattice dynamical properties
The lattice dynamical aspects of the spin crossover phenomenon in molecular solids—
displaying intricate couplings between the electronic spin state of the molecules and the …
displaying intricate couplings between the electronic spin state of the molecules and the …
Benchmarks for transition metal spin-state energetics: why and how to employ experimental reference data?
M Radoń - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
Accurate prediction of energy differences between alternative spin states of transition metal
complexes is essential in computational (bio) inorganic chemistry—for example, in …
complexes is essential in computational (bio) inorganic chemistry—for example, in …
Benchmarking density functional methods for calculation of state energies of first row spin-crossover molecules
A systematic study of the performance of several density functional methodologies to study
spin-crossover (SCO) on first row transition metal complexes is reported. All functionals have …
spin-crossover (SCO) on first row transition metal complexes is reported. All functionals have …
Benchmarking quantum chemistry methods for spin-state energetics of iron complexes against quantitative experimental data
M Radoń - Physical Chemistry Chemical Physics, 2019 - pubs.rsc.org
The accuracy of relative spin-state energetics predicted by selected quantum chemistry
methods: coupled cluster theory at the CCSD (T) level, multiconfigurational perturbation …
methods: coupled cluster theory at the CCSD (T) level, multiconfigurational perturbation …
Spin State Chemistry: Modulation of Ligand pKa by Spin State Switching in a [2×2] Iron(II) Grid-Type Complex
The iron (II)[2× 2] grid complex Fe-8H has been synthesized and characterized. It undergoes
spin-crossover (SCO) upon deprotonation of the hydrazine-based terpyridine-like ligand …
spin-crossover (SCO) upon deprotonation of the hydrazine-based terpyridine-like ligand …
Thermal spin crossover in Fe (II) and Fe (III). Accurate spin state energetics at the solid state
The thermal spin crossover (SCO) phenomenon refers to an entropy-driven spin transition in
some materials based on d6–d9 transition metal complexes. While its molecular origin is …
some materials based on d6–d9 transition metal complexes. While its molecular origin is …
Spin-crossover in the Fe (4X-pyridine) 2 [Fe (CN) 5 NO] series with X= Cl, Br, and I. Role of the distortion for the iron atom coordination environment
This contribution reports the thermally induced spin crossover (SCO) in the titled series of
hybrid solids from the magnetic (SQUID), DSC, IR, Raman, and Mössbauer data. The onset …
hybrid solids from the magnetic (SQUID), DSC, IR, Raman, and Mössbauer data. The onset …
Spin-crossover complexes in nanoscale devices: main ingredients of the molecule–substrate interactions
R Sánchez-de-Armas, N Montenegro-Pohlhammer… - Nanoscale, 2021 - pubs.rsc.org
Spin-crossover complexes embedded in nanodevices experience effects that are absent in
the bulk that can modulate, quench and even suppress the spin-transition. In this work we …
the bulk that can modulate, quench and even suppress the spin-transition. In this work we …
Guest-dependent spin transitions in Hofmann-like Fe II SCO metal–organic frameworks: hints from quantum chemistry calculations
D Arias-Olivares, RS de Armas… - Journal of Materials …, 2024 - pubs.rsc.org
The family of 3D Hofmann-like FeII coordination polymers with the formula [Fe (bpd)[MII (CN)
4]]· 2G, M= Pt, Pd, and Ni is known for having a large capacity to host guest molecules (G) …
4]]· 2G, M= Pt, Pd, and Ni is known for having a large capacity to host guest molecules (G) …
Understanding kinetically controlled spin transitions in bistable spin crossover materials
Spin crossover (SCO) materials can be kinetically trapped in a photo-excited metastable
state in the so-called LIESST and reverse-LIESST processes. Under these conditions, SCO …
state in the so-called LIESST and reverse-LIESST processes. Under these conditions, SCO …