Rotational isomerism of vinyl ethers of azines based on the data of IR spectroscopy and quantum-chemical AM1 calculations

1998 ◽  
Vol 47 (12) ◽  
pp. 2358-2361 ◽  
Author(s):  
G. I. Sarapulova ◽  
A. V. Afonin ◽  
L. V. Andriyankova
Keyword(s):  
Ir Spectroscopy ◽  
Quantum Chemical ◽  
Rotational Isomerism ◽  
Am1 Calculations ◽  
Vinyl Ethers

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.

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.

Interaction of N2O with Ag+ ion-exchanged zeolites: an FT-IR spectroscopy and quantum chemical ab initio and DFT studies

2003 ◽  
Vol 201 (1-2) ◽  
pp. 237-246 ◽  
Author(s):  
N.U Zhanpeisov ◽  
G Martra ◽  
W.S Ju ◽  
M Matsuoka ◽  
S Coluccia ◽  
...  
Keyword(s):  
Ir Spectroscopy ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Dft Studies ◽  
Ft Ir ◽  
Ab Initio And Dft ◽  
Ft Ir Spectroscopy

Thermodynamic and quantum-chemical estimates of the conjugation energy in simple vinyl ethers

1981 ◽  
Vol 30 (4) ◽  
pp. 537-539
Author(s):  
B. A. Trofimov ◽  
N. A. Nedolya ◽  
N. D. Lebedev ◽  
V. L. Ryadnenko ◽  
T. N. Masalitinova ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Vinyl Ethers ◽  
Conjugation Energy

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

The structure and rotational isomerism of vinyl ethers

1971 ◽  
Vol 14 (2) ◽  
pp. 216-220 ◽  
Author(s):  
B. A. Trofimov ◽  
N. I. Shergina ◽  
A. S. Atavin ◽  
�. I. Kositsyna ◽  
A. V. Gusarov ◽  
...  
Keyword(s):  
Rotational Isomerism ◽  
Vinyl Ethers

ChemInform Abstract: Rotational Isomerism of Vinyl Ethers and Sulfides

ChemInform ◽  
1989 ◽  
Vol 20 (14) ◽  
Author(s):  
L. M. SINEGOVSKAYA ◽  
V. V. KEIKO ◽  
B. A. TROFIMOV
Keyword(s):  
Rotational Isomerism ◽  
Vinyl Ethers
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