Blar i forfatter Artikler, rapporter og annet (kjemi) "Morello, Glenn Robert"

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    • Accurate prediction of emission energies with TD-DFT methods for platinum and iridium OLED materials 

      Morello, Glenn Robert (Journal article; Tidsskriftartikkel, 2017-05-02)
      Accurate prediction of triplet excitation energies for transition metal complexes has proven to be a difficult task when confronted with a variety of metal centers and ligand types. Specifically, phosphorescent transition metal light emitters, typically based on iridium or platinum, often give calculated results of varying accuracy when compared to experimentally determined T1 emission values. ...

    • Cobalt-Catalysed Alkene Hydrogenation: A Metallacycle Can Explain the Hydroxyl Activating Effect and the Diastereoselectivity 

      Morello, Glenn Robert; Zhong, Hongyu; Chirik, Paul J.; Hopmann, Kathrin Helen (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-05-04)
      Bis(phosphine)cobalt dialkyl complexes have been reported to be highly active in the hydrogenation of tri-substituted alkenes bearing hydroxyl substituents. Alkene substrates containing ether, ester, or ketone substituents show minimal reactivity, indicating an activating effect of the hydroxyl group. The mechanistic details of bis(phosphine)cobalt-catalysed hydrogenation were recently evaluated ...

    • A Dihydride Mechanism Can Explain the Intriguing Substrate Selectivity of Iron-PNP-Mediated Hydrogenation 

      Hopmann, Kathrin Helen; Morello, Glenn Robert (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-07-24)
      Iron-PNP pincer complexes are efficient catalysts for the hydrogenation of aldehydes and ketones. A variety of hydrogenation mechanisms have been proposed for these systems, but there appears to be no clear consensus on a preferred pathway. We have employed high-level quantum chemical calculations to evaluate various mechanistic possibilities for iron-PNP catalysts containing either CH2, NCH3, ...