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Detailed Density Functional Theory Study of the Cationic Zirconocene Compound [Cp(C(5)H(4)CMe(2)C(6)H(4)F)ZrMe](+)

[Image: see text] Detailed density functional theory studies at the B3LYP and PBE-D3 levels of theory were performed on the cationic compound [Cp(C(5)H(4)CMe(2)C(6)H(4)F)ZrMe](+), with the F atom occupying either the ortho, meta, or para positions of the arene ring. In all cases, the arene ring coor...

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Detalles Bibliográficos
Autor principal: Saßmannshausen, Jörg
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9535714/
https://www.ncbi.nlm.nih.gov/pubmed/36211080
http://dx.doi.org/10.1021/acsomega.2c04053