The aromaticity of tungstenacyclobutadiene, Cl3W(–ButC–CMe–CMe–): A DFT/NICS study
作者： Fredrick Erdman , Daniel B. Lawson
DOI: 10.1016/J.JORGANCHEM.2005.08.013
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摘要: Abstract B3LYP and MP2 are used to investigate the geometry aromaticity of tungstenacyclobutadiene, Cl3W(–ButC–CMe–CMe–). Nucleus-independent chemical shift is as an index for this experimentally observed metallacyclobutadiene. Additionally, charge effects explored by characterizing tungstenacyclobutadiene fragment ions, WC 3 H + 1 . CMO-NICS analysis provides contribution each orbital allows differentiation between orbitals σ π symmetries.
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