Temperature stability and photodimerization kinetics of β-cinnamic acid and comparison to its α-polymorph as studied by solid-state NMR spectroscopy techniques and DFT calculations

2008 ◽  
Vol 10 (38) ◽  
pp. 5898 ◽  
Author(s):  
I. Fonseca ◽  
S. E. Hayes ◽  
B. Blümich ◽  
M. Bertmer
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Cinnamic Acid ◽  
Solid State Nmr ◽  
Temperature Stability ◽  
Solid State Nmr Spectroscopy ◽  
Kinetics Of

scholarly journals Synthesis, characterization and modeling of self-assembled porphyrin nanorods

2019 ◽  
Vol 23 (11n12) ◽  
pp. 1346-1354 ◽  
Author(s):  
Danielle Laurencin ◽  
Pascal G. Yot ◽  
Christel Gervais ◽  
Yannick Guari ◽  
Sébastien Clément ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
Molecular Level ◽  
Ion Association ◽  
Free Base ◽  
X Ray ◽  
Solid State Nmr Spectroscopy

Porphyrin nanorods were prepared by ion-association between free-base meso 5,10,15,20-tetrakis-(4-[Formula: see text]-methylpyridinium)porphyrin cations and tetraphenylborate anions. The nanorods have variable lengths (up to a few micrometers long) and diameters ([Formula: see text]50–500 nm). Their structure at the molecular level was elucidated by combining multinuclear solid state NMR spectroscopy, synchrotron X-ray powder diffraction and DFT calculations.

Dynamics of Silica-Supported Catalysts Determined by Combining Solid-State NMR Spectroscopy and DFT Calculations

2008 ◽  
Vol 130 (18) ◽  
pp. 5886-5900 ◽  
Author(s):  
Frédéric Blanc ◽  
Jean-Marie Basset ◽  
Christophe Copéret ◽  
Amritanshu Sinha ◽  
Zachary J. Tonzetich ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Solid State Nmr ◽  
Supported Catalysts ◽  
Solid State Nmr Spectroscopy

scholarly journals Solid-state NMR measurements and DFT calculations of the magnetic shielding tensors of protons of water trapped in barium chlorate monohydrate

RSC Advances ◽  
2014 ◽  
Vol 4 (99) ◽  
pp. 56248-56258 ◽  
Author(s):  
Diego Carnevale ◽  
Sharon E. Ashbrook ◽  
Geoffrey Bodenhausen
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Solid State Nmr ◽  
Magic Angle Spinning ◽  
Magnetic Shielding ◽  
Magic Angle ◽  
Solid State Nmr Spectroscopy ◽  
Shielding Tensors ◽  
Angle Spinning

The magnetic shielding tensors of protons of water in barium chlorate monohydrate are investigated by means of solid-state NMR spectroscopy, both for static powders and under magic-angle spinning conditions.

Kinetics of pozzolanic reaction and carbonation in ceramic – lime system: Thermogravimetry and solid-state NMR spectroscopy study

2020 ◽  
Vol 32 ◽  
pp. 101729
Author(s):  
Martin Keppert ◽  
Libor Kobera ◽  
Lenka Scheinherrová ◽  
Magdaléna Doleželová ◽  
Jiří Brus ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Solid State Nmr ◽  
Pozzolanic Reaction ◽  
Spectroscopy Study ◽  
Solid State Nmr Spectroscopy ◽  
Kinetics Of

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 Investigating the Microstructure of Poly(cyclosilane) by 29Si Solid-State NMR Spectroscopy and DFT Calculations

2019 ◽  
Vol 31 (21) ◽  
pp. 9168-9178 ◽  
Author(s):  
Rick W. Dorn ◽  
Eric A. Marro ◽  
Michael P. Hanrahan ◽  
Rebekka S. Klausen ◽  
Aaron J. Rossini
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Solid State Nmr ◽  
Solid State Nmr Spectroscopy
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