Molecular and Vibrational Dynamics in the Cholesterol-Lowering Agent Lovastatin: Solid-State NMR, Inelastic Neutron Scattering, and Periodic DFT Study

2017 ◽  
Vol 121 (13) ◽  
pp. 2776-2787 ◽  
Author(s):  
Paweł Bilski ◽  
Kacper Drużbicki ◽  
Jacek Jenczyk ◽  
Jadwiga Mielcarek ◽  
Jan Wąsicki
Keyword(s):  
Solid State ◽  
Neutron Scattering ◽  
Solid State Nmr ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Dft Study ◽  
Vibrational Dynamics ◽  
Cholesterol Lowering ◽  
Periodic Dft

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.

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 combined inelastic neutron scattering and solid state DFT study of hydrogen atoms dynamics in a highly ordered kaolinite

2010 ◽  
Vol 37 (8) ◽  
pp. 571-579 ◽  
Author(s):  
Ľubomír Smrčok ◽  
Daniel Tunega ◽  
Anibal Javier Ramirez-Cuesta ◽  
Eva Scholtzová
Keyword(s):  
Solid State ◽  
Neutron Scattering ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Dft Study ◽  
Hydrogen Atoms

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
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