A5010195122- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Advanced NMR Techniques and Applications
- Fluorine in Organic Chemistry
- Catalytic C–H Functionalization Methods
- Molecular spectroscopy and chirality
- Organometallic Complex Synthesis and Catalysis
- NMR spectroscopy and applications
- Advanced MRI Techniques and Applications
- Synthesis and Catalytic Reactions
- Metal complexes synthesis and properties
- Protein Structure and Dynamics
- Electron Spin Resonance Studies
- Radical Photochemical Reactions
- Magnetism in coordination complexes
- Coordination Chemistry and Organometallics
- Oxidative Organic Chemistry Reactions
- Chemical Synthesis and Reactions
- Asymmetric Hydrogenation and Catalysis
- Atomic and Subatomic Physics Research
- Lanthanide and Transition Metal Complexes
- Advanced Chemical Physics Studies
- Analytical Chemistry and Chromatography
- Crystal structures of chemical compounds
- Synthesis and Properties of Aromatic Compounds
Bruker (United States)
2025
Bruker (Switzerland)
2020-2023
ETH Zurich
2010-2017
École Polytechnique Fédérale de Lausanne
2014
Effective CF3 transfer: Various electron-rich nitrogen heterocycles (pyrazoles, triazoles, and tetrazoles) can be directly N-trifluoromethylated by a hypervalent iodine reagent in an efficient manner. The optimized procedure, which includes situ silylation of the substrate followed acid-catalyzed transfer, provides ready access to series new previously challenging or inaccessible NCF3 compounds.
Fragment-based drug design is a well-established strategy for rational design, with nuclear magnetic resonance (NMR) on high-field spectrometers as the method of reference screening and hit validation. However, NMR are not only expensive, but require specialized maintenance, dedicated space, depend liquid helium cooling which became critical over recurring global shortages. We propose an alternative to by applying recently developed approach fragment photoinduced hyperpolarized cryogen-free...
Abstract A mild trifluoromethylation reaction of N , ‐disubstituted hydroxylamines that is tolerant towards a variety functional groups, including nitriles, alcohols, ketones, esters, amides, imides, and nitrogen heterocycles, reported. The key feature this the activation CF 3 reagent with either trimethylsilyl triflate or LiClO 4 partial full deprotonation substrate tetramethylguanidine lithium diisopropylamide. Products were obtained in up to 80 % yield. Preliminary mechanistic studies...
For initial hit identification in fragment‐based drug design, NMR is one of the preferred methods, with well‐established ligand screening experiments T1ρ, waterLOGSY and STD. Here, we present a new, perfect echo‐based experiment superior binding sensitivity, PEARLScreen. The sensitivity enhancement based on longer relaxation delays as well active exchange broadening, enabled by echo scheme. This allowed reduction protein concentration up to order magnitude comparison conventional same setup...
For initial hit identification in fragment‐based drug design, NMR is one of the preferred methods, with well‐established ligand screening experiments T1ρ, waterLOGSY and STD. Here, we present a new, perfect echo‐based experiment superior binding sensitivity, PEARLScreen. The sensitivity enhancement based on longer relaxation delays as well active exchange broadening, enabled by echo scheme. This allowed reduction protein concentration up to order magnitude comparison conventional same setup...
Quantum chemical methods for calculating paramagnetic NMR observables are becoming increasingly accessible and being included in the inorganic chemistry practice. Here, we test performance of these prediction proton hyperfine shifts two archetypical high-spin pentacoordinate nickel(II) complexes (NiSAL-MeDPT NiSAL-HDPT), which, a variety reasons, turned out to be perfectly suited challenge predictions finest level detail. For NiSAL-MeDPT, new experiments yield an assignment that matches...
A series of phosphorus ligands containing the 5,6,7,8-tetrafluoronaphthalen-1-yl group (NpF4) has been prepared, starting from 1-bromo-5,6,7,8-tetrafluoronaphthalene. The coordination chemistry diphenyl(5,6,7,8-tetrafluoronaphthalen-1-yl)phosphine (1) with Ir(III), Pd(II), Pt(II), Rh(I), Ir(I), and Au(I) investigated, focusing on a possible remote interaction fluorine atom at position 8 naphthyl (F1) metal center. Ir(III) complex [IrCp*Cl2(1)] (12) displays weak J(P,F1) coupling constant Hz...
Seltene CF3-Übertragung: Verschiedene elektronenreiche Stickstoffheterocyclen (Pyrazole, Triazole und Tetrazole) werden auf effiziente Weise mit einem hypervalenten Iodreagens direkt N-trifluormethyliert. Die besten Reaktionsbedingungen umfassen eine In-situ-Silylierung des Substrats nachfolgender säurekatalysierter CF3-Übertragung. Diese Methode eröffnet einen einfachen Zugang zu einer Reihe von neuen sowie bisher schwierig oder gar nicht zugänglichen NCF3-Verbindungen.
Humulene is a sesquiterpene with an important biochemical lead structure, consisting of 11-membered ring, containing three nonconjugated C═C double bonds, two them being triply substituted and one doubly substituted. As observed by many groups, the bonds significantly more reactive. In order to rationalize this peculiar regioselectivity, conformational space humulene has been explored computationally using various DFT functionals. Four different conformations were identified. Each...
Polyolefins are important and broadly used materials. Their molecular microstructures have direct impact on macroscopic properties dictate end-use applications. 13C NMR is a powerful analytical technique to characterize polyolefin microstructures, such as long-chain branching (LCB), but it suffers from low sensitivity. Although the sensitivity of samples can be increased by about 5.5 times with cryoprobe, when compared conventional broadband observe (BBO) probe, further enhancement in high...
Polyolefin microstructures, for example, short chain branching (SCB) and branch distribution (SCBD), have a direct impact on properties thus ultimately influence end-use applications. The 1H NMR approach to analyze SCB SCBD is particularly useful when only limited amount of sample available, polyolefin film layers or the fractions from separation techniques, such as gel permeation chromatography (GPC), crystallization elution fractionation (CEF), high temperature liquid (HTLC), thermal...
Abstract Fragmentbasiertes Wirkstoffdesign ist eine gut etablierte Strategie für rationales Arzneimitteldesign, wobei die Kernspinresonanzspektroskopie (NMR) auf Hochfeldspektrometern als Referenzmethode das Screening und Hit‐Validierung dient. Hochfeld‐NMR‐Spektrometer sind jedoch nicht nur teuer, sondern erfordern auch spezielle Wartung, einen speziellen Raum Kühlung mit flüssigem Helium angewiesen, was angesichts der wiederkehrenden weltweiten Heliumknappheit kritisch geworden ist. Wir...
The reaction of dichlorocadmium(II) and (-)-sparteine (sp) provides two products, [CdCl2(sp)]) (1) (Hsp)3[Cd2Cl7] (2). latter represents one the rare known examples exhibiting an isolated Cd2Cl73− trianion. Both products are formed in same mixture single crystals can be obtained selectively by crystallization depending on co-solvent. formation structural characterization (H2sp)[CdCl4] (3) is also reported, crystallizing with either dichloromethane (3a) or water (3b) as guest molecules.
Abstract A mild and chemoselective O‐trifluoromethylation reaction of hydroxylamines is developed.