Isomerism and Biradical Character of Tetrapnictide Dianions: A Computational Study

We present a computational study on tetrapnictide dianions Pn (4) (2–) (Pn = P, As, Sb, Bi), using density functional theory (DFT), coupled‐cluster [DLPNO‐CCSD(T)] and complete active space self‐consistent field (CASSCF) methods. Environmental effects such as solvation and coordination of counterion...

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Detalles Bibliográficos
Autores principales: Coburger, Peter, Wolf, Robert, Grützmacher, Hansjörg
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2020
Materias:
Full Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7590082/
https://www.ncbi.nlm.nih.gov/pubmed/33132751
http://dx.doi.org/10.1002/ejic.202000422

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7590082/
https://www.ncbi.nlm.nih.gov/pubmed/33132751
http://dx.doi.org/10.1002/ejic.202000422

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