Simulations of the Aqueous “Brown-Ring” Complex Reveal Fluctuations in Electronic Character

[Image: see text] Ab initio molecular dynamics (AIMD) simulations of the aqueous [Fe(H(2)O)(5)(NO)](2+) “brown-ring” complex in different spin states, in combination with multiconfigurational quantum chemical calculations, show a structural dependence on the electronic character of the complex. Samp...

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Detalles Bibliográficos
Autores principales: Coates, Michael R., Banerjee, Ambar, Odelius, Michael
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10583216/
https://www.ncbi.nlm.nih.gov/pubmed/37782031
http://dx.doi.org/10.1021/acs.inorgchem.3c02320

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10583216/
https://www.ncbi.nlm.nih.gov/pubmed/37782031
http://dx.doi.org/10.1021/acs.inorgchem.3c02320

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