Strong Intermolecular Ring Current Influence on 1H Chemical Shifts in Two Crystalline Forms of Naproxen: a Combined Solid-State NMR and DFT Study

2013 ◽  
Vol 117 (34) ◽  
pp. 17731-17740 ◽  
Author(s):  
Elisa Carignani ◽  
Silvia Borsacchi ◽  
Jonathan P. Bradley ◽  
Steven P. Brown ◽  
Marco Geppi
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Ring Current ◽  
Chemical Shifts ◽  
Dft Study ◽  
Crystalline Forms

scholarly journals NMR chemical shifts of urea loaded copper benzoate. A joint solid-state NMR and DFT study

2019 ◽  
Vol 101 ◽  
pp. 31-37 ◽  
Author(s):  
Zhipeng Ke ◽  
Lauren E. Jamieson ◽  
Daniel M. Dawson ◽  
Sharon E. Ashbrook ◽  
Michael Bühl
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Chemical Shifts ◽  
Dft Study ◽  
Nmr Chemical Shifts

scholarly journals Direct assessment of substrate binding to the Neurotransmitter:Sodium Symporter LeuT by solid state NMR

eLife ◽  
2017 ◽  
Vol 6 ◽  
Author(s):  
Simon Erlendsson ◽  
Kamil Gotfryd ◽  
Flemming Hofmann Larsen ◽  
Jonas Sigurd Mortensen ◽  
Michel-Andreas Geiger ◽  
...  
Keyword(s):  
Solid State ◽  
Binding Site ◽  
Solid State Nmr ◽  
Chemical Shifts ◽  
Substrate Binding ◽  
Experimental Conditions ◽  
Specific Chemical ◽  
Sodium Dependent ◽  
Number Of Binding Sites ◽  
Neurotransmitter:Sodium Symporter

The Neurotransmitter:Sodium Symporters (NSSs) represent an important class of proteins mediating sodium-dependent uptake of neurotransmitters from the extracellular space. The substrate binding stoichiometry of the bacterial NSS protein, LeuT, and thus the principal transport mechanism, has been heavily debated. Here we used solid state NMR to specifically characterize the bound leucine ligand and probe the number of binding sites in LeuT. We were able to produce high-quality NMR spectra of substrate bound to microcrystalline LeuT samples and identify one set of sodium-dependent substrate-specific chemical shifts. Furthermore, our data show that the binding site mutants F253A and L400S, which probe the major S1 binding site and the proposed S2 binding site, respectively, retain sodium-dependent substrate binding in the S1 site similar to the wild-type protein. We conclude that under our experimental conditions there is only one detectable leucine molecule bound to LeuT.

scholarly journals 14N1H HMQC Solid-State NMR as a Powerful Tool to Study Amorphous Formulations – an Exemplary Study of Paclitaxel Loaded Polymer Micelles

2020 ◽  
Author(s):  
Marvin Grüne ◽  
Robert Luxenhofer ◽  
Dinu Iuga ◽  
Steven P. Brown ◽  
Ann-Christin Pöppler
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Chemical Shifts ◽  
Mas Nmr ◽  
Cancer Drug ◽  
Polymer Micelles ◽  
Promising Tool ◽  
Nmr Characterization

We present <sup>14</sup>N-<sup>1</sup>H HMQC MAS NMR experiments in the solid state as a promising tool to study amorphous formulations. Poly(2-oxazoline) based polymer micelles loaded with different amounts of the cancer drug paclitaxel serve to highlight the possibilities offered by these experiments: While the very similar <sup>15</sup>N chemical shifts hamper a solid-state NMR characterization based on this nucleus, <sup>14</sup>N is a very versatile alternative. <sup>14</sup>N-<sup>1</sup>H HMQC experiments yield well-separated signals, which are spread over a large ppm range, provide information on the symmetry of the nitrogen environment and probe <sup>14</sup>N-<sup>1</sup>H through-space proximities.

Two-dimensional solid-state NMR studies of crystalline poly(ethylene oxide): Conformations and chemical shifts

Polymer ◽  
2005 ◽  
Vol 46 (25) ◽  
pp. 11737-11743 ◽  
Author(s):  
D.J. Harris ◽  
T.J. Bonagamba ◽  
M. Hong ◽  
K. Schmidt-Rohr
Keyword(s):  
Solid State ◽  
Ethylene Oxide ◽  
Solid State Nmr ◽  
Chemical Shifts ◽  
Two Dimensional ◽  
Nmr Studies ◽  
Poly Ethylene Oxide ◽  
Poly Ethylene

scholarly journals Investigating discrepancies between experimental solid-state NMR and GIPAW calculation: N C–N 13C and OH⋯O 1H chemical shifts in pyridinium fumarates and their cocrystals

2020 ◽  
Vol 108 ◽  
pp. 101662 ◽  
Author(s):  
Emily K. Corlett ◽  
Helen Blade ◽  
Leslie P. Hughes ◽  
Philip J. Sidebottom ◽  
David Walker ◽  
...  
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Chemical Shifts

scholarly journals Inside Cover: Natural Abundance 15 N and 13 C Solid-State NMR Chemical Shifts: High Sensitivity Probes of the Halogen Bond Geometry (Chem. Eur. J. 47/2016)

2016 ◽  
Vol 22 (47) ◽  
pp. 16694-16694 ◽  
Author(s):  
Paolo Cerreia Vioglio ◽  
Luca Catalano ◽  
Vera Vasylyeva ◽  
Carlo Nervi ◽  
Michele R. Chierotti ◽  
...  
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Halogen Bond ◽  
Chemical Shifts ◽  
High Sensitivity ◽  
Natural Abundance ◽  
Nmr Chemical Shifts

Preparation of the Novel Nanocomposite Biurea/Montmorillonite via In Situ Synthesis

2012 ◽  
Vol 486 ◽  
pp. 388-393 ◽  
Author(s):  
Juan Xu ◽  
Li Li Jing ◽  
Can Xiong Guo
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Chemical Shifts ◽  
Thermal Analyses ◽  
Interlayer Spacing ◽  
Synthesis Process ◽  
Basal Spacing ◽  
The Novel ◽  
New Phase

Using the urea intercalated montmorillonite (Urea/MMT) as the precursor, a novel nanocomposite biurea intercalated montmorillonite (Biurea/MMT) was prepared via the in-situ synthesis process through the introduction of hydrazine hydrate (HY). The resulted nanocomposites were characterized by using techniques such as XRD, FTIR, solid state NMR as well as thermal analyses, etc. The influence of the concentration of the HY on the products was also investigated. The XRD results showed the variation of the interlayer spacing of MMT from 1.51 nm to 1.71 nm for Urea/MMT. When the concentration of HY was low, the substitution of urea by HY was taken place which resulted in the decrease of the interlayer distance to 1.27nm. When the concentration increased to greater than 40%, the new phase with basal spacing of 1.75 nm was dominated. It indicated that a novel nanocomposite was synthesized in-situ. The solid state NMR results confirmed the in-situ formation of Biurea/MMT in which the chemical shifts of13C and15N of the intercalated biurea were slightly different from the bulk biurea. The intercalated biurea decomposed easily than those bulk powders due to the highly dispersion in the interlayer space of MMT.

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