Resolving structures from powders by NMR crystallography using combined proton spin diffusion and plane wave DFT calculations
Graph Chatbot
Chattez avec Graph Search
Posez n’importe quelle question sur les cours, conférences, exercices, recherches, actualités, etc. de l’EPFL ou essayez les exemples de questions ci-dessous.
AVERTISSEMENT : Le chatbot Graph n'est pas programmé pour fournir des réponses explicites ou catégoriques à vos questions. Il transforme plutôt vos questions en demandes API qui sont distribuées aux différents services informatiques officiellement administrés par l'EPFL. Son but est uniquement de collecter et de recommander des références pertinentes à des contenus que vous pouvez explorer pour vous aider à répondre à vos questions.
The new homoleptic ate U(III) siloxide [K(18c6)][U(OSi(O tBu)3)4] 2 was prepared in 69% yield by reduction of [U(OSi(OtBu)3)4] 3 with KC 8. The reaction of the neutral U(III) siloxide complex [U(OSi(O tBu)3)2(μ-OSi(OtBu) 3)]2 1 with adamantyl azide leads t ...
We report here the first fully oh initio determination of C-13 NMR spectra for several crystal structures of cholesterol, observed in various biomaterials. We combine Gauge-Including Projector Augmented Waves (GIPAW) calculations at relaxed structures, ful ...
Packing constraints and precise placement of functional groups are the reason that organic molecules in the crystalline state often display unusual physical or chemical properties not observed in solution. Here we report a single-crystal-to-single-crystal ...
Two molecules containing two phenylphosphaalkene moieties linked by an anthracene (1) or by a naphthalene (2) ring have been synthesized and their crystal structures have been determined. While electrochemical measurements show that these two systems are e ...
This article addresses, by means of computation and advanced experiments, one of the key challenges of NMR crystallography, namely the assignment of individual resonances to specific sites in a crystal structure. Moreover, it shows how NMR can be used for ...
Two new isostructural layered oxohalides FeTe3O7X (X = Cl, Br) were synthesized by chemical vapor transport reactions, and their crystal structures and magnetic properties were characterized by single-crystal X-ray diffraction, Raman spectroscopy, magnetic ...
A fast method for crystal structure determination Using crystal structure prediction and solid-state H-1 NMI is presented. This technique does not need any prior knowledge except the chemical formula; resonance assignment is not necessary. Starting from an ...
Within the action COST 539 - ELENA our contribution was aimed at studying solution based approaches for the morphology control of BaTiO3 particulates. Initially, our kinetic analysis and systematic structural and morphological studies, demonstrated that du ...
H-1-C-13 two-dimensional magic-angle spinning (MAS) solid-state NMR correlation spectra, recorded with the MAS-J-HMQC experiment, are presented for campho[2,3-c]pyrazole. For each C-13 moiety, there are six resonances associated with the six distinct molec ...
A large series of ionic liqs. (ILs) based on the weakly coordinating alkoxyaluminate [Al(hfip)4]- (hfip: hexafluoroisopropoxy) with classical as well as functionalized cations were prepd., and their principal phys. properties detd. M.ps. are between 0 ([C4 ...
