A Quantum Chemical NMR Study of Branched and Unbranched Fluoropolymers

2016 ◽  
Keyword(s):  
Quantum Chemical ◽  
Nmr Study

Structures of Energetic Acetylene Derivatives HC≡CCH2ONO2, (NO2)3CCH2C≡CCH2C(NO2)3 and Trinitroethane, (NO2)3CCH3

2013 ◽  
Vol 68 (5-6) ◽  
pp. 719-731 ◽  
Author(s):  
Thomas M. Klapötke ◽  
Burkhard Krumm ◽  
Richard Moll ◽  
Alexander Penger ◽  
Stefan M. Sproll ◽  
...  
Keyword(s):  
Electron Diffraction ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Room Temperature ◽  
Molecular Structures ◽  
X Ray Diffraction ◽  
Polar Solvents ◽  
X Ray ◽  
Nmr Study ◽  
Acetylene Derivatives

The molecular structures and relative ratios of the two conformers (anti and gauche) of HCCCH2ONO2 detected in the gas phase at room temperature have been determined by electron diffraction. The results are discussed on the basis of quantum chemical calculations. The molecular structures of (NO2)3CCH2C≡CCH2C(NO2)3 and (NO2)3CCH3 have been determined by X-ray diffraction. A109Ag NMR study was performed for silver trinitromethanide Ag[C(NO2)3] in various polar solvents.

Ab initio quantum chemical and NMR study of the symmetric monooximes of 1,2,3-phenalenetrione and 1,2,3-indantrione

1998 ◽  
Vol 440 (1-3) ◽  
pp. 227-235 ◽  
Author(s):  
Venelin Enchev ◽  
Galya Ivanova ◽  
Angel Ugrinov ◽  
Georgi D. Neykov ◽  
Stoyan Minchev ◽  
...  
Keyword(s):  
Ab Initio ◽  
Quantum Chemical ◽  
Nmr Study

Chiral Diamine−Silver(I)−Alkene Complexes:  A Quantum Chemical and NMR Study

2005 ◽  
Vol 24 (15) ◽  
pp. 3737-3745 ◽  
Author(s):  
Elsa Kieken ◽  
Olaf Wiest ◽  
Paul Helquist ◽  
Maria E. Cucciolito ◽  
Germana Flores ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Chiral Diamine ◽  
Nmr Study

scholarly journals Tautomerism of 4-phenyl-2,4-dioxobutanoic acid. Insights from pH ramping NMR study and quantum chemical calculations

2017 ◽  
Vol 29 (2) ◽  
pp. 423-434 ◽  
Author(s):  
Ilija N. Cvijetić ◽  
Miloš P. Pešić ◽  
Miljana D. Todorov ◽  
Branko J. Drakulić ◽  
Ivan O. Juranić ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Nmr Study

A quantum chemical NMR study of branched and unbranched fluoropolymers

2016 ◽  
Vol 57 (5) ◽  
pp. 892-900 ◽  
Author(s):  
L. N. Ignatieva ◽  
V. M. Bouznik
Keyword(s):  
Quantum Chemical ◽  
Nmr Study

Synthesis and conformational properties of substituted 1,4,2-oxazasilinanes: low temperature NMR study and quantum chemical calculations

Tetrahedron ◽  
2012 ◽  
Vol 68 (4) ◽  
pp. 1097-1104 ◽  
Author(s):  
Nataliya F. Lazareva ◽  
Alexandr I. Albanov ◽  
Bagrat A. Shainyan ◽  
Erich Kleinpeter
Keyword(s):  
Low Temperature ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Nmr Study ◽  
Conformational Properties

1H NMR study of cation solvation in the mixed solvent dimethylformamide-water

1985 ◽  
Vol 50 (11) ◽  
pp. 2325-2330 ◽  
Author(s):  
Petr Kyselka ◽  
Ivo Sláma
Keyword(s):  
Charge Transfer ◽  
Chemical Shift ◽  
1H Nmr ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Mixed Solvent ◽  
Chemical Calculation ◽  
H Nmr ◽  
Nmr Method ◽  
Nmr Study

Solvation effects of Li+, Na+, and Mg2+ on the mixed solvent dimethylformamide-water were investigated by the 1H NMR method. The dependence of the chemical shift of solvent protons on the mixed solvent composition was established for various concentrations of perchlorates. Isosolvation points were determined, and the dependences of charge transfer from solvent to cation on the chemical shift of solvent, as obtained by a quantum chemical calculation, were compared for the systems DMF-Mn+ and DMF-Mn+-H2O.

Quantum-chemical and NMR study of nitrofuroxanoquinoline cycloaddition

2015 ◽  
Vol 51 (9) ◽  
pp. 845-857 ◽  
Author(s):  
Dmitry V. Steglenko ◽  
Svyatoslav A. Shevelev ◽  
Mikhail E. Kletskii ◽  
Oleg N. Burov ◽  
Anton V. Lisovin ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Nmr Study

Topological Disorder and Reactivity of Borosilicate Glasses:  Quantum Chemical Calculations and17O and11B NMR Study

2001 ◽  
Vol 105 (50) ◽  
pp. 12583-12595 ◽  
Author(s):  
Sung Keun Lee ◽  
Charles B. Musgrave ◽  
Peidong Zhao ◽  
Jonathan F. Stebbins
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Borosilicate Glasses ◽  
Nmr Study ◽  
Topological Disorder

scholarly journals Single-Crystal X-ray and Solid-State NMR Characterisation of AND-1184 and Its Hydrochloride Form

Materials ◽  
2021 ◽  
Vol 14 (23) ◽  
pp. 7175
Author(s):  
Tomasz Pawlak ◽  
Małgorzata Szczesio ◽  
Marek J. Potrzebowski
Keyword(s):  
Solid State ◽  
Single Crystal ◽  
Solid State Nmr ◽  
Quantum Chemical ◽  
Structural Investigation ◽  
Monoclinic Crystal ◽  
Rigid System ◽  
X Ray ◽  
Dynamic Motion ◽  
Nmr Study

In this study, we report on a structural investigation of AND-1184, with the chemical name N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methylbenzenesulfonamide (MBS), and its hydrochloride form (MBSHCl); AND-1184 is a potential API for the treatment of dementia. The single-crystal X-ray investigation of both forms results in monoclinic crystal systems with P21/c and C2/c symmetry for MBS and MBSHCl, respectively. This solid-state NMR study, combined with quantum-chemical calculations, allowed us to assign all 13C and most 1H signals. The MBS structure was defined as a completely rigid system without significant dynamic behaviours, whereas MBSHCl exhibited limited dynamic motion of the aromatic part of the molecule.

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