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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| 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 |