Cooperativity of Spin Crossover Complexes: Combining Periodic Density Functional Calculations and Monte Carlo Simulations

The total enthalpies of the 16 different spin configurations that can be realized in the unit cell of the archetype spin crossover complex [Fe(phen) [Formula: see text] (NCS) [Formula: see text]] (phen = 1,2-phenanthroline) were calculated, applying periodic density functional theory combined with t...

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Detalles Bibliográficos
Autores principales: Kreutzburg, Lars, Hübner, Christian G., Paulsen, Hauke
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5459144/
https://www.ncbi.nlm.nih.gov/pubmed/28772535
http://dx.doi.org/10.3390/ma10020172

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5459144/
https://www.ncbi.nlm.nih.gov/pubmed/28772535
http://dx.doi.org/10.3390/ma10020172

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