Structural and Optical Properties of Metal-Nitrosyl Complexes †

The electronic, structural and optical properties (including Spin–Orbit Coupling) of metal nitrosyl complexes [M(CN)(5)(NO)](2−) (M = Fe, Ru or Os) are investigated by means of Density Functional Theory, TD-DFT and MS-CASPT2 based on an RASSCF wavefunction. The energy profiles connecting the N-bound...

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Detalles Bibliográficos
Autores principales: Daniel, Chantal, Gourlaouen, Christophe
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6832229/
https://www.ncbi.nlm.nih.gov/pubmed/31600965
http://dx.doi.org/10.3390/molecules24203638

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6832229/
https://www.ncbi.nlm.nih.gov/pubmed/31600965
http://dx.doi.org/10.3390/molecules24203638

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