Low field time-domain nuclear magnetic resonance (TD-NMR) relaxometry of paramagnetic metal cations (PMC) has been widely used to study and improve contrast agents for imaging (MRI). However, despite its remarkable potential, TD-NMR is rarely PMC complexes, coordination compounds in non-biomedical application. Therefore, this review aimed provide comprehensive information not only non-nuclear (...

Structural and mechanistic studies of the lithium diisopropylamide (LDA)-mediated anionic Fries rearrangements of aryl carbamates are described. Substituents at the meta position of the arene (H, OMe, F) and the dialkylamino moiety of the carbamate (Me(2)N, Et(2)N, and i-Pr(2)N) markedly influence the relative rates of ortholithiation and subsequent Fries rearrangement. Structural studies using...

GM2AP has a β-cup topology with numerous X-ray structures showing multiple conformations for some of the surface loops, revealing conformational flexibility that may be related to function, where function is defined as either membrane binding associated with ligand binding and extraction or interaction with other proteins. Here, site-directed spin labeling (SDSL) electron paramagnetic resonance...

We consider discrete-state plants represented by a class of Controlled Petri nets (cf. 3, 4]) where every transition is individually controllable. We refer to such models as Completely Controlled Petri nets (CCPNs). For these models, a supervisory policy is an implicitly deened table that lists the transitions permitted to re for each reachable marking. A transition in a CCPN is state-enabled a...

In this work, we report the synthesis and characterization of a novel series of first and second generation Fréchet type dendrons bearing amino-nitro substituted azobenzene units and tetra(ethylene glycol) spacers. These compounds were fully characterized by FTIR, 1H and 13C-NMR spectroscopies, and their molecular weights were determined by MALDI-TOF-MS. The thermal properties of the obtained d...

Three thioether bridged diimidazolium dibromides with different steric and electronic properties have been synthesized as precursors to carbene-based CSC pincer ligands. Palladation afforded CSC Pd(II) pincer complexes for bulky and electron rich ligand systems, whereas the least donating ligand led to the formation of a pseudo-pincer complex. All complexes have been fully characterized by mult...

The icosahedral carboranes 1-C(6)F(5)-2-Ph-1,2-closo-C(2)B(10)H(10) (1), 1-(4'-F(3)CC(6)H(4))-2-Ph-1,2-closo-C(2)B(10)H(10) (2), 1,2-(4'-F(3)CC(6)H(4))(2)-1,2-closo-C(2)B(10)H(10) (3), 1-(4'-H(3)CC(6)F(4))-2-Ph-1,2-closo-C(2)B(10)H(10) (4), 1-(4'-F(3)CC(6)F(4))-2-Ph-1,2-closo-C(2)B(10)H(10) (5), 1,2-(4'-F(3)CC(6)F(4))(2)-1,2-closo-C(2)B(10)H(10) (6), 1,7-(4'-F(3)CC(6)F(4))(2)-1,7-closo-C(2)B(10...

BACKGROUND Proton nuclear magnetic resonance (1H NMR, or NMR) spectroscopy and inductively coupled plasma-mass spectrometry (ICP-MS) are commonly used for metabolomics and metal analysis in urine samples. However, creatinine quantification by NMR for the purpose of normalization of urinary metals has not been validated. We assessed the validity of using NMR analysis for creatinine quantificatio...

Studies on the NMR methodology for characterizing the structure of polymers and biopolymers based on the understanding of the NMR chemical shift/structure correlation using solution-state and solid-state NMR experiments, the development of the NMR chemical shift theory and their combination have been reviewed. Polymer Journal (2012) 44, 734–747; doi:10.1038/pj.2012.95; published online 13 June ...

A series of hybrid quantum mechanical/molecular mechanical (QM/MM) calculations was performed on models of a DNA duplex with artificial silver(I)-mediated imidazole base pairs. The optimized structures were compared to the original experimental NMR structure (Nat. Chem. 2 (2010) 229-234). The metal⋯metal distances are significantly shorter (~0.5Å) in the QM/MM model than in the original NMR str...