Dynamics of sulfonated ionomers in the solid state: inelastic neutron scattering studies

1993 ◽  
Vol 26 (8) ◽  
pp. 2007-2011 ◽  
Author(s):  
Barbara Gabrys ◽  
Dong Huang ◽  
Frederico Nardi ◽  
Dennis G. Peiffer ◽  
John Tomkinson
Keyword(s):  
Solid State ◽  
Neutron Scattering ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron

Solid-State Fingerprints of Molecular Threading Detected by Inelastic Neutron Scattering

ChemPhysChem ◽  
2002 ◽  
Vol 3 (12) ◽  
pp. 1038-1041 ◽  
Author(s):  
Giovanni Bottari ◽  
Roberto Caciuffo ◽  
Marianna Fanti ◽  
David A. Leigh ◽  
Stewart F. Parker ◽  
...  
Keyword(s):  
Solid State ◽  
Neutron Scattering ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron

Investigation of Methyl Reorientations in 1,4-Dimethoxy- 2,6-dimethylbenzene by NMR and Inelastic Neutron Scattering

1979 ◽  
Vol 34 (5) ◽  
pp. 631-645 ◽  
Author(s):  
R. A. Wind ◽  
W. M. M. J. Bovée ◽  
J. C. F. Kupers ◽  
J. Smidt ◽  
Chr. Steenbergen
Keyword(s):  
Solid State ◽  
Neutron Scattering ◽  
Liquid State ◽  
Solid State Nmr ◽  
Inelastic Neutron Scattering ◽  
Nmr Relaxation ◽  
Inelastic Neutron ◽  
Methyl Groups ◽  
Methyl Group ◽  
Nmr Study

Abstract In this paper a solid state NMR relaxation study and inelastic neutron scattering (INS) experiments (the latter in the solid and liquid phase) are reported for a molecule containing methyl groups in different surroundings, namely 1,4-dimethoxy-2,6-dimethylbenzene. The results are compared with each other and with those of a liquid state NMR study reported earlier. It is found that in this way both the shapes and magnitudes of the various hindering potentials can be determined. The result is that the methyl groups 1, 2 and 4 possess a threefold cosine-shaped potential with heights given by 7.7, 9.0 and 15.0 kJ/mol according to the solid state NMR measurements (from the INS study the values 7.5, 7.5 and 16.0 kJ/mol were obtained). For methyl group 6 a mixture of a three-and six-fold symmetry had to be taken into account in order to explain the experiments. Except for methyl group 4 the liquid state NMR results deviate from those obtained with the other two techniques. A possible cause for this discrepancy is discussed. For the molecular structure it is concluded that the reorientations of the methyl groups 1 and 2 are influenced by mutual hindering and that the angle between the plane through the C4-O-C bond and the aromatic plane is small, whereas for the C1-O-C bond this angle is estimated to be about 70°.

On the molecular dynamics in long-acting calcium channel blocker lacidipine: solid-state NMR, neutron scattering and periodic DFT study

RSC Advances ◽  
2016 ◽  
Vol 6 (71) ◽  
pp. 66617-66629 ◽  
Author(s):  
Aleksandra Pajzderska ◽  
Kacper Drużbicki ◽  
Anna Kiwilsza ◽  
Miguel Angel Gonzalez ◽  
Jacek Jenczyk ◽  
...  
Keyword(s):  
Solid State ◽  
Neutron Scattering ◽  
Calcium Channel ◽  
Calcium Channel Blocker ◽  
Solid State Nmr ◽  
Channel Blocker ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Long Acting ◽  
New Generation

A new-generation lipophilic calcium channel blocker lacidipine (LCDP) has been thoroughly explored by combining solid-state nuclear magnetic resonance (NMR) with high-flux quasi-elastic (QENS) and inelastic neutron scattering (INS) experiments.

Molecular Vibrations as the Origin of Solid State Effects in Borohydrides

2009 ◽  
Vol 1216 ◽  
Author(s):  
Andreas Borgschulte ◽  
Robin Gremaud ◽  
Florian Buchter ◽  
Zbigniew Lodziana ◽  
Andreas Züttel ◽  
...  
Keyword(s):  
Heat Capacity ◽  
Solid State ◽  
Thermodynamic Properties ◽  
Neutron Scattering ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Vibrational Properties ◽  
Vibrational Modes ◽  
The Impact ◽  
Specific Phase

AbstractIn this proceeding, we discuss measurements of the vibrational properties of hydrides using inelastic neutron scattering (INS) and the impact of the vibrational modes on the thermodynamic properties. We compare the heat capacity of PdH0.63 and LiBH4 as measured calorimetrically to that derived form INS spectra. We show that the vibrational properties of Ca(BH4)2 depend on the specific phase and hitherto determine their stability.

scholarly journals Assignment of the solid state spectra of the group VI hexacarbonyls by inelastic neutron scattering spectroscopy

2019 ◽  
Vol 21 (45) ◽  
pp. 24950-24955 ◽  
Author(s):  
Stewart F. Parker ◽  
Upali A. Jayasooriya
Keyword(s):  
Solid State ◽  
Neutron Scattering ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Group Vi ◽  
First Time ◽  
Inelastic Neutron Scattering Spectroscopy ◽  
Ir And Raman

Inelastic neutron scattering spectroscopy allows all the modes below 800 cm−1 of Cr(CO)6, Mo(CO)6 and W(CO)6 (including the IR and Raman inactive ones) to be observed for the first time.

The Combined Inelastic Neutron Scattering (INS) and Solid-State DFT Study of Hydrogen-Atoms Dynamics in Kaolinite-Dimethylsulfoxide Intercalate

2010 ◽  
Vol 58 (1) ◽  
pp. 52-61 ◽  
Author(s):  
L'ubomír Smrčok ◽  
Daniel Tunega ◽  
Anibal Javier Ramirez-Cuesta ◽  
Alexander Ivanov ◽  
Jana Valúchová
Keyword(s):  
Solid State ◽  
Neutron Scattering ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Dft Study ◽  
Hydrogen Atoms

The Inelastic Neutron Scattering spectrum of 2,4-Dinitroimidazole and the Reproduction of Its Solid-State Features by Periodic DFT methods

2005 ◽  
Vol 896 ◽  
Author(s):  
Jennifer Ciezak ◽  
Samuel F. Trevino
Keyword(s):  
Solid State ◽  
Neutron Scattering ◽  
Vibrational Energy ◽  
Inelastic Neutron Scattering ◽  
Lattice Vibration ◽  
Inelastic Neutron ◽  
Lattice Vibrations ◽  
Dft Methods ◽  
Scattering Spectrum ◽  
Scattering Spectra

AbstractThe inelastic neutron scattering spectra of 2, 4 –Dinitroimidazole (24DNI) are presented from 25 to 1200 cm-1. Direct comparisons were made to the experimental spectra using solid-state calculation methods at the BLYP/dnd, BP/dnd, and PWC/dnd theory levels. Comparison of the observed and calculated INS spectra revealed that the BLYP/dnd calculations provide the best description of the experimental INS spectrum below 1000 cm-1. The PWC/dnd calculations were found to give the best vibrational agreement with the experimental frequencies above 1000 cm-1. In addition, the six experimental lattice vibrations were assigned. The first overtone of the lattice vibration with the highest vibrational energy is nearly degenerate with one of the fundamental vibrations, suggesting the possibility of a “doorway mode”.

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