Article ID Journal Published Year Pages File Type
1326262 Journal of Organometallic Chemistry 2005 6 Pages PDF
Abstract

B3LYP and MP2 are used to investigate the geometry and aromaticity of tungstenacyclobutadiene, Cl3W(–ButC–CMe–CMe–). Nucleus-independent chemical shift is used as an index of aromaticity for this experimentally observed metallacyclobutadiene. Additionally, charge effects are explored by characterizing the aromaticity of the tungstenacyclobutadiene fragment ions, WC3H3+3 and WC3H3+1. CMO-NICS analysis provides the contribution of each B3LYP orbital to the aromaticity and allows differentiation between orbitals of σ and π symmetries.

Graphical abstractB3LYP and MP2 are used to investigate the geometry and aromaticity of tungstenacyclobutadiene, W[C-t-BuCMeCMe]Cl3. Nucleus-independent chemical shift is used as an index of aromaticity for this experimentally observed metallacyclobutadiene. Additionally, charge effects are explored by characterizing the aromaticity of the tungstenacyclobutadiene fragment ions, WC3H3+3 and WC3H3+1. CMO-NICS analysis provides the contribution of each B3LYP orbital to the aromaticity and allows differentiation between orbitals of σ and π symmetries.Figure optionsDownload full-size imageDownload as PowerPoint slide

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Physical Sciences and Engineering Chemistry Inorganic Chemistry
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