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Iridium-PHOX-mediated alkene hydrogenation: Isomerisation influences the stereochemical outcome
(Journal article; Tidsskriftartikkel; Peer reviewed, 2014-05-27)
Recent experimental studies of iridium-phosphinooxazoline-mediated alkene hydrogenation indicated two dihydride species as resting states, with the minor isomer assumed to give rise to the major product enantiomer [Gruber and Pfaltz, Angew. Chem. Int. Ed. 2014, 53, 1896]. B3LYP-D2 calculations confirm the two dihydride intermediates as resting states but show that these species do not give rise to ...
ASM Microbe 2016
(Journal article; Tidsskriftartikkel, 2016-09-12)
Total synthesis of tubastrine and 3-dehydroxy tubastrine by microwave-assisted cross-coupling reactions
(Journal article; Tidsskriftartikkel; Peer reviewed, 2015-09-03)
The first syntheses of tubastrine and 3-dehydroxy tubastrine are described. The target compounds were prepared in four consecutive steps from commercially available starting materials. The central scaffold was formed by a microwave-assisted C–N cross-coupling reaction between 1,3-bis(<i>tert</i>-butoxycarbonyl)-guanidine and (<i>E</i>)-((4-(2-iodovinyl)-1,2-phenylene)bis(oxy))bis(<i>tert</i>-butyl ...
Iron/Brønsted Acid Catalyzed Asymmetric Hydrogenation: Mechanism and Selectivity-Determining Interactions
(Journal article; Tidsskriftartikkel; Peer reviewed, 2015-06-03)
Hydrogenation catalysts involving abundant base metals such as cobalt or iron are promising alternatives to precious metal systems. Despite rapid progress in this field, base metal catalysts do not yet achieve the activity and selectivity levels of their precious metal counterparts. Rational improvement of base metal complexes is facilitated by detailed knowledge about their mechanisms and ...
Palladium(0)-Catalyzed Cross-Couplings of 2-Bromophosphinine
(Journal article; Tidsskriftartikkel; Peer reviewed, 2013-05-21)
A new Negishi-type cross-coupling of 2-bromophosphinine has been developed. The new method expands the scope of palladium-catalyzed couplings to monobromophosphinines, which have been considered as poor substrates so far. Moreover, aryl-, alkenyl-, and alkynylzinc bromides were found to be effective coupling partners.
Experimental and four-component relativistic DFT studies of tungsten carbonyl complexes
(Journal article; Tidsskriftartikkel; Peer reviewed, 2015-07-24)
We present a theoretical and experimental study of the structure and nuclear magnetic resonance (NMR) parameters of the pentacarbonyltungsten complexes of η<sup>1</sup>-2-(trimethylstannyl)-4,5-dimethylphosphinine, η<sup>2</sup>-norbornene, and imidazolidine-2-thione. The three complexes have a pseudo-octahedral molecular structure with the six ligands bonded to the tungsten atom. The η<sup>1</sup ...
Anomalous phosphorescence from an organometallic white-light phosphor
(Journal article; Tidsskriftartikkel; Peer reviewed, 2017-09-25)
We report theoretical results on the possible violation of Kasha’s rule in the
phosphorescence process of (acetylacetonato)bis(1-methyl-2-phenylimidazole)iridium(III), and
show that the anomalous emission from both the T1 and T2 states is key to its white-light
phosphorescence. This analysis is supported by the calculated Boltzmann-averaged
phosphorescence lifetime of 2.21 μs, estimated including ...
The structure of the metallo-β-lactamase VIM-2 in complex with a triazolylthioacetamide inhibitor
(Journal article; Tidsskriftartikkel; Peer reviewed, 2016-11)
The increasing number of pathogens expressing metallo-β-lactamases (MBLs), and in this way achieving resistance to β-lactam antibiotics, is a significant threat to global public health. A promising strategy to treat such resistant pathogens is the co-administration of MBL inhibitors together with β-lactam antibiotics. However, an MBL inhibitor suitable for clinical use has not yet been identified. ...
The Blue–Violet Color of Pentamethylbismuth: A Visible Spin-Orbit Effect
(Journal article; Tidsskriftartikkel; Peer reviewed, 2016-12-22)
Two-component relativistic time-dependent density functional
theory calculations with spin-orbit coupling predict yellow and
orange–red absorption for BiPh5 and BiMe5, respectively, providing
an excellent explanation for their respective violet and
blue–violet colors. According to the calculations, the visible absorption
is clearly attributable to a single transition from
a ligand-based HOMO ...
Stepwise Deoxygenation of Nitrite as a Route to Two Families of Ruthenium Corroles: Group 8 Periodic Trends and Relativistic Effects
(Journal article; Tidsskriftartikkel; Peer reviewed, 2017-04-19)
Given the many applications of ruthenium porphyrins, the rarity of ruthenium corroles and the underdeveloped state of their chemistry are clearly indicative of an area ripe for significant breakthroughs. The tendency of ruthenium corroles to form unreactive metal–metal-bonded dimers has been recognized as a key impediment in this area. Herein, by exposing free-base meso-tris(p-X-phenyl)corroles, ...