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.

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

Determination of possible configurations for Li0.5CoO2 delithiated Li-ion battery cathodes via DFT calculations coupled with a multi-objective non-dominated sorting genetic algorithm (NSGA-III)

2018 ◽  
Vol 20 (41) ◽  
pp. 26405-26413 ◽  
Author(s):  
Woo Gyu Han ◽  
Woon Bae Park ◽  
Satendra Pal Singh ◽  
Myoungho Pyo ◽  
Kee-Sun Sohn
Keyword(s):  
Genetic Algorithm ◽  
Dft Calculations ◽  
Redox Potential ◽  
Band Gap ◽  
Magnetic Moment ◽  
Band Gap Energy ◽  
Li Ion Battery ◽  
Gap Energy ◽  
Li Ion

A plausible configuration for Li0.5CoO2 was pinpointed using NSGA-III-assisted DFT calculations involving redox potential, band gap energy and magnetic moment.

Structural studies of geopolymers by 29Si and 27Al MAS-NMR

2005 ◽  
Vol 40 (15) ◽  
pp. 3951-3961 ◽  
Author(s):  
Puyam S. Singh ◽  
Tim Bastow ◽  
Mark Trigg
Keyword(s):  
Mas Nmr ◽  
Structural Studies ◽  
27Al Mas Nmr

Structural studies on aryl-substituted enaminoketones and their thio analogues. Part I. Analysis of high-resolution 1 H, 13 C NMR and 13 C CP MAS spectra combined with GIAO-DFT calculations

2009 ◽  
Vol 47 (10) ◽  
pp. 830-842 ◽  
Author(s):  
Marta Bugaj ◽  
Piotr A. Baran ◽  
Piotr Bernatowicz ◽  
Patrycja Brożek ◽  
Krystyna Kamieńska-Trela ◽  
...  
Keyword(s):  
High Resolution ◽  
Dft Calculations ◽  
Structural Studies ◽  
C 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>

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.

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