English
norskBlar i forfatter "Morello, Glenn Robert"
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Accurate prediction of emission energies with TD-DFT methods for platinum and iridium OLED materials
(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. ... -
Amphipathic Barbiturates as Mimics of Antimicrobial Peptides and the Marine Natural Products Eusynstyelamides with Activity against Multi-resistant Clinical Isolates
(Journal article; Tidsskriftartikkel; Peer reviewed, 2021-07-27)We report a series of synthetic cationic amphipathic barbiturates inspired by the pharmacophore model of small antimicrobial peptides (AMPs) and the marine antimicrobials eusynstyelamides. These N,N′-dialkylated-5,5-disubstituted barbiturates consist of an achiral barbiturate scaffold with two cationic groups and two lipophilic side chains. Minimum inhibitory concentrations of 2–8 μg/mL were achieved ... -
Cobalt-Catalysed Alkene Hydrogenation: A Metallacycle Can Explain the Hydroxyl Activating Effect and the Diastereoselectivity
(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
(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, ...
