Complex consequences: Substituent effects on metala⋯arylmethylium interactions
Abstract
Metal complexation to aryl (Ph, Cp, cyclobutadienyl) methylium cations, radicals, and anions was investigated using hybrid density functional theory methods (B3LYP/LANL2DZ), with a focus on the effects of substituents. The results of these calculations, in which both geometric and energetic consequences of adding substituents were examined, indicate that metal-methylium interactions are most sensitive to substituent effects for complexed cations.
Document Type
Article
DOI
https://doi.org/10.1016/j.jorganchem.2013.02.034
Keywords
Arene, Chromium tricarbonyl, Cyclobutadiene, Ferrocene, Reactive intermediate, Substituent effects
Publication Date
4-3-2013
Recommended Citation
Davis, Rebecca L., Michael W. Lodewyk, Matthew R. Siebert, and Dean J. Tantillo. "Complex consequences: Substituent effects on metal⋯ arylmethylium interactions." Journal of Organometallic Chemistry 748 (2013): 68-74.
Journal Title
Journal of Organometallic Chemistry
