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

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 Supramolecular Assemblies of Trinuclear Copper(II)-Pyrazolato Units: A Structural, Magnetic and EPR Study

Chemistry ◽  
2020 ◽  
Vol 2 (3) ◽  
pp. 626-644
Author(s):  
Kaige Shi ◽  
Logesh Mathivathanan ◽  
Radovan Herchel ◽  
Athanassios K. Boudalis ◽  
Raphael G. Raptis
Keyword(s):  
Magnetic Susceptibility ◽  
Solid State ◽  
Dft Calculations ◽  
Variable Temperature ◽  
One Dimensional ◽  
Frozen Solution ◽  
Variable Temperature Magnetic Susceptibility ◽  
Anionic Complexes ◽  
Weak Ferromagnetic ◽  
Exchange Parameters

Two anionic complexes, {[Cu3(µ3-OH)(µ-4-Ph-pz)3Cl3]2[Cu(4-Ph-pzH)4](µ-Cl)2}2− (1) and [Cu3(µ3-OH)(µ-pz)3(µ1,1-N3)2(N3)]− (2), crystallize as one-dimensional polymers, held together by weak Cu-(µ-Cl) and Cu-(µ-N3) interactions, respectively. Variable temperature magnetic susceptibility analyses determined the dominant antiferromagnetic intra-Cu3 exchange parameters in the solid state for both complexes, whereas the weak ferromagnetic inter-Cu3 interactions manifested also in the solid state EPR spectra, are absent in the corresponding frozen solution spectra. DFT calculations were employed to support the results of the magnetic susceptibility analyses.

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