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

scholarly journals Carbonic acid monoethyl ester as a pure solid and its conformational isomerism in the gas-phase

RSC Advances ◽  
2017 ◽  
Vol 7 (36) ◽  
pp. 22222-22233 ◽  
Author(s):  
Jürgen Bernard ◽  
Eva-Maria Köck ◽  
Roland G. Huber ◽  
Klaus R. Liedl ◽  
Ludwig Call ◽  
...  
Keyword(s):  
Ir Spectroscopy ◽  
Ab Initio ◽  
Gas Phase ◽  
Carbonic Acid ◽  
Conformational Isomerism ◽  
Ft Ir ◽  
Ft Ir Spectroscopy

The ethyl hemiester of carbonic acid is prepared as a pure solid and sublimed to the gas phase, in spite of claims of its instability. FT-IR spectroscopy combined with ab initio calculations reveals a 5 : 1 ratio of the two most stable conformers.

Multiscale exploration of hydrocarbons adsorption and hopping through the ZSM-5 channels - from Monte Carlo modelling to experiment

2021 ◽  
Author(s):  
Maciej Strzempek ◽  
Karolina A. Tarach ◽  
Kinga Góra-Marek ◽  
Fernando Rey ◽  
Miguel Palomino ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Ir Spectroscopy ◽  
Aliphatic Hydrocarbons ◽  
Adsorption Studies ◽  
Ft Ir ◽  
Gravimetric Adsorption ◽  
Hydrocarbons Adsorption ◽  
Ft Ir Spectroscopy

Abstract In this article the results of the statistical MC modelling corroborated by the FT-IR spectroscopy and gravimetric adsorption studies of the low aliphatic hydrocarbons in ZSM-5 (Si/Al =28 or...

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