scholarly journals Nitro and aminobenzimidazoles

2018 ◽  
Vol 11 (2) ◽  
pp. 182-188
Author(s):  
Viktor Milata
Keyword(s):  
Solid State ◽  
Nitro Group ◽  
Quantum Chemical Calculations ◽  
Benzene Ring ◽  
Quantum Chemical ◽  
Nmr Spectra ◽  
Uv Spectra ◽  
Amino Group ◽  
Preparation Methods ◽  
Annular Tautomerism

AbstractA summary of the preparation methods of 2 tautomeric and 4N-methylated benzimidazoles with a nitro group on the benzene ring (1–6) and with an amino group in the same positions (7–12) were summarized. Annular tautomerism of the title compounds1–12has been studied using1H,13C and15N NMR spectra in liquid and solid state (CPMAS), UV spectra and quantum chemical calculations.

The Nature of Chemisorbed CO2 in Zeolite A

2019 ◽  
Author(s):  
Przemyslaw Rzepka ◽  
Zoltán Bacsik ◽  
Andrew J. Pell ◽  
Niklas Hedin ◽  
Aleksander Jaworski
Keyword(s):  
Solid State ◽  
Ir Spectroscopy ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Surface Coverage ◽  
Gas Mixtures ◽  
Mas Nmr ◽  
Significant Fraction ◽  
Zeolite A

Formation of CO<sub>3</sub><sup>2-</sup> and HCO<sub>3</sub><sup>-</sup> species without participation of the framework oxygen atoms upon chemisorption of CO<sub>2</sub> in zeolite |Na<sub>12</sub>|-A is revealed. The transfer of O and H atoms is very likely to have proceeded via the involvement of residual H<sub>2</sub>O or acid groups. A combined study by solid-state <sup>13</sup>C MAS NMR, quantum chemical calculations, and <i>in situ</i> IR spectroscopy showed that the chemisorption mainly occurred by the formation of HCO<sub>3</sub><sup>-</sup>. However, at a low surface coverage of physisorbed and acidic CO<sub>2</sub>, a significant fraction of the HCO<sub>3</sub><sup>-</sup> was deprotonated and transformed into CO<sub>3</sub><sup>2-</sup>. We expect that similar chemisorption of CO<sub>2</sub> would occur for low-silica zeolites and other basic silicates of interest for the capture of CO<sub>2</sub> from gas mixtures.

[Be(ND3)4]Cl2: Synthesis, Characterisation and Space-Group Determination Guided by Solid-State Quantum Chemical Calculations

2013 ◽  
Vol 2013 (24) ◽  
pp. 4184-4190 ◽  
Author(s):  
Florian Kraus ◽  
Sebastian A. Baer ◽  
Markus Hoelzel ◽  
Antti J. Karttunen
Keyword(s):  
Solid State ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Space Group

The synergy of different solid-state techniques to elucidate the supramolecular assembly of two 1H-benzotriazole polymorphs

2019 ◽  
Vol 21 (36) ◽  
pp. 19879-19889
Author(s):  
María Mar Quesada-Moreno ◽  
Juan Ramón Avilés-Moreno ◽  
Juan Jesús López-González ◽  
Fco. Javier Zúñiga ◽  
Dolores Santa María ◽  
...  
Keyword(s):  
Solid State ◽  
Quantum Chemical Calculations ◽  
Absolute Configuration ◽  
Quantum Chemical ◽  
Supramolecular Structure ◽  
Supramolecular Assembly ◽  
X Ray ◽  
X Ray Crystallography ◽  
The Absolute

4aα (chiral) and 4aβ (achiral) polymorphs of 1H-benzotriazole are studied by X-ray crystallography, SSNMR, IR, Raman, VCD, and quantum chemical calculations. The absolute configuration of the supramolecular structure of 4aα polymorph is determined.

Structure and dynamics of poly(ethylene-co-1,5-hexadiene) as studied by solid state 13C NMR and quantum chemical calculations

2009 ◽  
Vol 921 (1-3) ◽  
pp. 208-214 ◽  
Author(s):  
Hiromichi Kurosu ◽  
Yuuri Yamamoto ◽  
Aki Fujikawa ◽  
Emika Kawabata ◽  
Masato Sone ◽  
...  
Keyword(s):  
Solid State ◽  
Quantum Chemical Calculations ◽  
13C Nmr ◽  
Quantum Chemical ◽  
Structure And Dynamics ◽  
Poly Ethylene ◽  
Solid State 13C Nmr
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