scholarly journals A combined quantum-chemical and matrix-isolation study on molecular manganese fluorides

2016 ◽  
Vol 45 (12) ◽  
pp. 5038-5044 ◽  
Author(s):  
Felix Brosi ◽  
Tobias Schlöder ◽  
Alexei Schmidt ◽  
Helmut Beckers ◽  
Sebastian Riedel
Keyword(s):  
Ir Spectroscopy ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Matrix Isolation

Molecular manganese fluorides were studied in solid neon, argon and fluorine using IR spectroscopy and quantum-chemical calculations at DFT and CCSD(T) levels.

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.

Structures of proton solvates in the HCl-H2O-(CH3)2NCHO system as determined by IR spectroscopy and quantum-chemical calculations

2007 ◽  
Vol 1 (1) ◽  
pp. 20-26 ◽  
Author(s):  
I. S. Kislina ◽  
N. B. Librovich ◽  
V. D. Maiorov ◽  
S. G. Sysoeva ◽  
E. G. Tarakanova ◽  
...  
Keyword(s):  
Ir Spectroscopy ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical

scholarly journals Matrix-isolation and computational study of the HKrCCH⋯HCCH complex

RSC Advances ◽  
2015 ◽  
Vol 5 (45) ◽  
pp. 35783-35791 ◽  
Author(s):  
Knut Willmann ◽  
Thomas Vent-Schmidt ◽  
Markku Räsänen ◽  
Sebastian Riedel ◽  
Leonid Khriachtchev
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Computational Study ◽  
Matrix Isolation

The HKrCCH⋯HCCH complex is identified in a Kr matrix with the H–Kr stretching bands at 1316.5 and 1305 cm−1. The assignment is fully supported by extensive quantum chemical calculations.

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