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Oxidative addition of aryl chlorides to monoligated palladium(0): A DFT-SCRF study

Authors
Publisher
American Chemical Society
Publication Date
Keywords
  • Oxidative Addition Of Aryl Chlorides To Palladium Has Been Investigated By Hybrid Density Functional
  • Including A Continuum Model Describing The Solvent Implicitly
  • A Series Of Para-Substituted Aryl Chlorides Were Studied To See The Influence Of Electronic Effects
  • It Was Found That The Experimentally Observed Higher Reactivity Of The More Electron Deficient Aryl
  • This Effect Is Less Pronounced In The Transition State
  • When It Is Measured From The Pre-Reactive Complex
  • The Barrier To Oxidative Addition Is Actually Higher For The Electron-Deficient Aryl Chlorides
  • But The Overall Reaction Barrier Is Still Lower Than For The Electron-Rich Aryl Chlorides

Abstract

Oxidative addition of aryl chlorides to monoligated palladium(0): A DFT-SCRF study - DTU Orbit (27/02/14) Oxidative addition of aryl chlorides to monoligated palladium(0): A DFT-SCRF study - DTU Orbit (27/02/14) Oxidative addition of aryl chlorides to monoligated palladium(0): A DFT-SCRF study. / Ahlquist, Mårten Sten Gösta; Norrby, Per-Ola. In: Organometallics, Vol. 26, No. 3, 2007, p. 550-553. Publication: Research - peer-review › Journal article – Annual report year: 2007

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