Publication

Dynamics of silica-supported catalysts determined by combining solid-state NMR spectroscopy and DFT calculations

Related publications (214)

Linked Metal-cluster Systems: Isolation and Characterization of {anti-[(p-cymene)RuCl]-m-[k 2-P,P';k 1-P''-(PPh2CH2)3CMe]-[AuPt3(CO)3(PCy3)3]}(PF6)2

Paul Joseph Dyson, Rosario Scopelliti, Christian Hartinger, Andrew Douglas Phillips, Hisham Ben Hamidane, Zoltan Beni

The new mixed-metal complex {anti-[(p-cymene)RuCl]-m-[k 2-P,P';k 1-P''-(PPh2CH2)3CMe]-[AuCl]}PF6 and its cluster deriv. {anti-[(p-cymene)RuCl]-m-[k 2-P,P';k 1-P''-(PPh2CH2)3CMe]-[AuPt3(CO)3(PCy3)3]}(PF6)2 have been prepd. and characterized. Notably, NMR sp ...

Springer US2008

Photon echo peak shift experiments in the UV: p-terphenyl in different solvents

Majed Chergui, Frank van Mourik, Andrea Cannizzo

We present a new photon echo set-up operating in the UV range and our 1st results of photon echo peak shift (PEPS) expts. of a small non-polar dye mol., p-terphenyl (pTP), in 3 different solvents: EtOH, MeOH, and 2-propanol. The expts. show the feasibility ...

2008

Theoretical investigations of magnetic properties of MRI contrast agents and carbon nanostructures

Oleg Yazyev

The phenomenon of magnetism is one of the key components of today's technological progress. Magnetic interactions and magnetic materials are essential for the scientific disciplines of physics, chemistry and biology, making this subject truly multidiscipli ...

EPFL2007

The refocused INADEQUATE MAS NMR experiment in multiple spin-systems: Interpreting observed correlation peaks and optimising lineshapes

David Lyndon Emsley

The robustness of the refocused INADEQUATE MAS NMR pulse sequence for probing through-bond connectivities has been demonstrated in a large range of solid-state applications. This pulse sequence nevertheless suffers from artifacts when applied to multispin ...

ACADEMIC PRESS INC ELSEVIER SCIENCE2007

Dinitrogen dissociation on an isolated surface tantalum atom

David Lyndon Emsley

Both industrial and biochemical ammonia syntheses are thought to rely on the cooperation of multiple metals in breaking the strong triple bond of dinitrogen. Such multimetallic cooperation for dinitrogen cleavage is also the general rule for dinitrogen red ...

AMER ASSOC ADVANCEMENT SCIENCE2007

H5EPTPACH2OH: Synthesis, Relaxometric Characterization and 1H NMR Spectroscopic Studies on the Solution Dynamics of Its LnIII Complexes

Lothar Helm, Eva Jakab Toth

The synthesis and characterization of a new metal chelator, 4-(S)-hydroxymethyl-3,6,10-tri(carboxymethyl)-3,6,10-triazadodecanedioic acid (H5EPTPACH2OH), is reported. Protonation constants for the ligand H5EPTPACH2OH and for the previously reported H5EPTPA ...

2007

Practical aspects of running the WIEN2k code for electron spectroscopy

Cécile Hébert

The Wien2k code is widely used for the calculation of electron energy loss spectra. Low loss spectra can be calculated with the OPTIC package while core loss spectra are calculated with the TELNES program. A new version, TELNES.2, takes into account the ef ...

2007

Conformational dependence of intramolecular vibrational redistribution in methanol

Thomas Rizzo, Pavlo Maksyutenko

Previous state-selected spectra of methanol in the 5ν1 OH stretch overtone region [O. V. Boyarkin, T. R. Rizzo, and D. S. Perry, J. Chem. Phys. 110 (23), 11346 (1999)] revealed structure indicating intramolecular vibrational redistribution (IVR) on three t ...

2007

Investigation of dipolar-mediated water-protein interactions in microcrystalline Crh by solid-state NMR spectroscopy

David Lyndon Emsley

Water-protein interactions play a major role in protein folding, structure, and function, and solid-state NMR has recently been shown to be a powerful tool for the site-resolved observation of these interactions in solid proteins. In this article we report ...

AMER CHEMICAL SOC2006

Solid-state NMR of a paramagnetic DIAD-Fe-II catalyst: Sensitivity, resolution enhancement, and structure-based assignments

David Lyndon Emsley, Yong Zhang

A general protocol for the structural characterization of paramagnetic molecular solids using solid-state NMR is provided and illustrated by the characterization of a high-spin FeII catalyst precursor. We show how good NMR performance can be obtained on a ...

AMER CHEMICAL SOC2006

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