7Li NMR Knight Shifts in Li−Sn Compounds: MAS NMR Measurements and Correlation with DFT Calculations

2010 ◽  
Vol 114 (14) ◽  
pp. 6749-6754 ◽  
Author(s):  
Emilie Bekaert ◽  
Florent Robert ◽  
Pierre Emmanuel Lippens ◽  
Michel Ménétrier
Keyword(s):  
Dft Calculations ◽  
Mas Nmr ◽  
7Li Nmr ◽  
Knight Shifts

Structure refinement of CsNO3(II) by coupling of 14N MAS NMR experiments with WIEN2k DFT calculations

2005 ◽  
Vol 402 (1-3) ◽  
pp. 133-137 ◽  
Author(s):  
Bing Zhou ◽  
Tania Giavani ◽  
Henrik Bildsøe ◽  
Jørgen Skibsted ◽  
Hans J. Jakobsen
Keyword(s):  
Dft Calculations ◽  
Structure Refinement ◽  
Mas Nmr

scholarly journals Synthesis of Germanosilicate Zeolite HPM-12 Using a Short Imidazolium-based Dication: Structure-Direction by Charge-to-Charge Distance Matching

2019 ◽  
Author(s):  
Peng Lu ◽  
Luis Gómez-Hortigüela ◽  
Zihao Gao ◽  
Miguel Camblor
Keyword(s):  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Crucial Role ◽  
Mas Nmr ◽  
Zeolite A ◽  
Zeolite Framework ◽  
Large Shift ◽  
Varying Length ◽  
C Nmr

<p> A short imidazolium based dication, with only three methylene units in the space linker, selectively directs the crystallization towards zeolite HPM-12 (*UOE) as long as there is enough germanium present in the synthesis gel. The integrity of the dication is proved by dissolution of the zeolite and <sup>1</sup>H and <sup>13</sup>C NMR spectroscopy, where significant effects of organic concentration and presence and concentration of HF need to be taken into account. In the as-made HPM-12 zeolite, a large shift of 9 ppm of one resonance in the <sup>13</sup>C MAS NMR is due to the particular conformation of the dication imposed by confinement in the zeolite framework, as found by DFT calculations. The structure-directing ability of this kind of dications with varying length of the linker suggests that matching of the distance between positive charges (imidazolium moieties) and negative charges (double four rings in which fluoride resides) plays a crucial role during crystallization.</p>

scholarly journals Structural studies of two capsaicinoids: dihydrocapsaicin and nonivamide. 13C and 15N MAS NMR supported by genetic algorithm and GIAO DFT calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (31) ◽  
pp. 18082-18092
Author(s):  
Paweł Siudem ◽  
Jarosław Bukowicki ◽  
Iwona Wawer ◽  
Katarzyna Paradowska
Keyword(s):  
Genetic Algorithm ◽  
Dft Calculations ◽  
Mas Nmr ◽  
Structural Studies

The conformations of dihydrocapsaicin and nonivamide were studied by ssNMR spectroscopy supported by theoretical DFT/GIAO and genetic algorithm calculations.

Molecular-level environments of intercalated chloroaluminate anions in rechargeable aluminum-graphite batteries revealed by solid-state NMR spectroscopy

2020 ◽  
Vol 8 (31) ◽  
pp. 16006-16017
Author(s):  
Jeffrey H. Xu ◽  
Ankur L. Jadhav ◽  
Damon E. Turney ◽  
Robert J. Messinger
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Solid State Nmr ◽  
Molecular Level ◽  
Mas Nmr ◽  
Graphite Electrodes ◽  
Solid State Nmr Spectroscopy ◽  
Intercalated Graphite ◽  
Wide Range

Solid-state 27Al MAS NMR spectroscopy and DFT calculations reveal that intercalated AlCl4− anions exhibit a wide range of molecular geometries and environments, establishing that the intercalated graphite electrodes exhibit high extents of disorder.

scholarly journals The use of variable temperature 13 C solid-state MAS NMR and GIPAW DFT calculations to explore the dynamics of diethylcarbamazine citrate

2018 ◽  
Vol 57 (5) ◽  
pp. 200-210 ◽  
Author(s):  
Tiago Venâncio ◽  
Lyege Magalhaes Oliveira ◽  
Tomasz Pawlak ◽  
Javier Ellena ◽  
Nubia Boechat ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Variable Temperature ◽  
Mas Nmr ◽  
Diethylcarbamazine Citrate

Combined experimental and computational NMR study of crystalline and amorphous zeolitic imidazolate frameworks

2015 ◽  
Vol 17 (38) ◽  
pp. 25191-25196 ◽  
Author(s):  
Emma F. Baxter ◽  
Thomas D. Bennett ◽  
Caroline Mellot-Draznieks ◽  
Christel Gervais ◽  
Frédéric Blanc ◽  
...  
Keyword(s):  
High Resolution ◽  
Dft Calculations ◽  
Nmr Spectra ◽  
Mas Nmr ◽  
Zeolitic Imidazolate Frameworks ◽  
Nmr Study ◽  
Cp Mas Nmr

High resolution 13C and 15N CP MAS NMR spectra of ZIF-4, ZIF-8 and ZIF-zni are assigned on the basis of DFT calculations on the geometry-optimized structures.

Sign in / Sign up

Export Citation Format

Share Document