scholarly journals Structure and physicochemical characterization of a naproxen–picolinamide cocrystal

2017 ◽  
Vol 73 (3) ◽  
pp. 168-175 ◽  
Author(s):  
Hannah E. Kerr ◽  
Lorna K. Softley ◽  
Kuthuru Suresh ◽  
Paul Hodgkinson ◽  
Ivana Radosavljevic Evans
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Solid State Nmr ◽  
Density Functional ◽  
Physicochemical Characterization ◽  
Density Functional Theory Calculations ◽  
Cooh Group ◽  
Intrinsic Dissolution ◽  
Nmr Crystallography

Naproxen (NPX) is a nonsteroidal anti-inflammatory drug with pain- and fever-relieving properties, currently marketed in the sodium salt form to overcome solubility problems; however, alternative solutions for improving its solubility across all pH values are desirable. NPX is suitable for cocrystal formation, with hydrogen-bonding possibilities via the COOH group. The crystal structure is presented of a 1:1 cocrystal of NPX with picolinamide as a coformer [systematic name: (S)-2-(6-methoxynaphthalen-2-yl)propanoic acid–pyridine-2-carboxamide (1/1), C14H14O3·C6H6N2O]. The pharmaceutically relevant physical properties were investigated and the intrinsic dissolution rate was found to be essentially the same as that of commercial naproxen. An NMR crystallography approach was used to investigate the H-atom positions in the two crystallographically unique COOH–CONH hydrogen-bonded dimers. 1H solid-state NMR distinguished the two carboxyl protons, despite the very similar crystallographic environments. The nature of the hydrogen bonding was confirmed by solid-state NMR and density functional theory calculations.

scholarly journals The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine

IUCrJ ◽  
2017 ◽  
Vol 4 (2) ◽  
pp. 175-184 ◽  
Author(s):  
Xiaozhou Li ◽  
Marcus A. Neumann ◽  
Jacco van de Streek
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Force Field ◽  
Solid State Nmr ◽  
Density Functional ◽  
Chemical Shifts ◽  
Density Functional Theory Calculations ◽  
Free Base ◽  
Nmr Crystallography

Motional averaging has been proven to be significant in predicting the chemical shifts inab initiosolid-state NMR calculations, and the applicability of motional averaging with molecular dynamics has been shown to depend on the accuracy of the molecular mechanical force field. The performance of a fully automatically generated tailor-made force field (TMFF) for the dynamic aspects of NMR crystallography is evaluated and compared with existing benchmarks, including static dispersion-corrected density functional theory calculations and the COMPASS force field. The crystal structure of free base cocaine is used as an example. The results reveal that, even though the TMFF outperforms the COMPASS force field for representing the energies and conformations of predicted structures, it does not give significant improvement in the accuracy of NMR calculations. Further studies should direct more attention to anisotropic chemical shifts and development of the method of solid-state NMR calculations.

scholarly journals Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study

2021 ◽  
Vol 60 (8) ◽  
pp. 6016-6026
Author(s):  
Aydar Rakhmatullin ◽  
Maxim S. Molokeev ◽  
Graham King ◽  
Ilya B. Polovov ◽  
Konstantin V. Maksimtsev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Neutron Diffraction ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray

scholarly journals CO2 activation through silylimido and silylamido zirconium hydrides supported on N-donor chelating SBA15 surface ligands

2016 ◽  
Vol 52 (12) ◽  
pp. 2577-2580 ◽  
Author(s):  
Farhan Ahmad Pasha ◽  
Anissa Bendjeriou-Sedjerari ◽  
Edy Abou-Hamad ◽  
Kuo-Wei Huang ◽  
Jean-Marie Basset
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Co2 Activation ◽  
Functional Theory ◽  
Surface Ligands ◽  
Different Types ◽  
Zirconium Hydrides

Density functional theory calculations and 2D 1H–13C HETCOR solid state NMR spectroscopy prove that CO2 can be used to probe, by its own reactivity, different types of N-donor surface ligands on SBA15-supported ZrIV hydrides: [(Si–O–)(Si–N)[Zr]H] and [(Si–NH–)(Si–X–)[Zr]H2] (XO or NH).

Solid-State NMR Spectroscopic Studies of Propylphosphonic Acid Functionalized SBA-15 Mesoporous Silica: Characterization of Hydrogen-Bonding Interactions

2013 ◽  
Vol 2013 (13) ◽  
pp. 2350-2361 ◽  
Author(s):  
Nicolas Bibent ◽  
Thibault Charpentier ◽  
Sabine Devautour-Vinot ◽  
Ahmad Mehdi ◽  
Philippe Gaveau ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Mesoporous Silica ◽  
Solid State Nmr ◽  
Spectroscopic Studies ◽  
Hydrogen Bonding Interactions

scholarly journals A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates

CrystEngComm ◽  
2013 ◽  
Vol 15 (43) ◽  
pp. 8823 ◽  
Author(s):  
Gregory J. Rees ◽  
Stephen P. Day ◽  
Alberth Lari ◽  
Andrew P. Howes ◽  
Dinu Iuga ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Solid State ◽  
Diffraction Study ◽  
Solid State Nmr ◽  
Density Functional ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Group I
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