Quantum Chemical Modeling of Pressure‐Induced Spin Crossover in Octahedral Metal‐Ligand Complexes

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 applyin...

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Detalles Bibliográficos
Autores principales: Stauch, Tim, Chakraborty, Romit, Head‐Gordon, Martin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2019
Materias:
Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6899727/
https://www.ncbi.nlm.nih.gov/pubmed/31538686
http://dx.doi.org/10.1002/cphc.201900853

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6899727/
https://www.ncbi.nlm.nih.gov/pubmed/31538686
http://dx.doi.org/10.1002/cphc.201900853

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