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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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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| 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 |