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Studies on metal charge density and band gap characteristics produced by the ((n)BuCp)(2)ZrCl(2) compound and its reaction mechanism
The charge density of the central metal atoms and band gap of the compounds were investigated by the Dmol(3) software package in Density functional theory (DFT). The band gap of the ((n)BuCp)(2)ZrCl(2) compound was the smallest among the listed metallocene compounds, however, its reactivity reached...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2018
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9080544/ https://www.ncbi.nlm.nih.gov/pubmed/35541142 http://dx.doi.org/10.1039/c8ra01187g |