Computational studies of vibrational spectra and molecular properties of 6-methyluracil using HF, DFT and MP2 methods

2011 ◽  
Vol 85 (2) ◽  
pp. 239-260 ◽  
Author(s):  
Tabish Rasheed ◽  
Shabbir Ahmad
Keyword(s):  
Vibrational Spectra ◽  
Molecular Properties ◽  
Computational Studies

scholarly journals Synthesis, thermal properties, vibrational spectra and computational studies of Trioctylmethylammonium bis(trifluoromethylsulfonyl)imide ionic liquid

2021 ◽  
Vol 1232 ◽  
pp. 130085
Author(s):  
Mohammed Amin Assenine ◽  
Boumediene Haddad ◽  
Annalisa Paolone ◽  
Silvia Antonia Brandán ◽  
Mimanne Goussem ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Thermal Properties ◽  
Vibrational Spectra ◽  
Computational Studies

scholarly journals Vibrational Spectra of Zeolite Y as a Function of Ion Exchange

Molecules ◽  
2021 ◽  
Vol 26 (2) ◽  
pp. 342
Author(s):  
Magdalena Król ◽  
Andrzej Koleżyński ◽  
Włodzimierz Mozgawa
Keyword(s):  
Ion Exchange ◽  
Vibrational Spectra ◽  
Lattice Dynamics ◽  
Zeolite Y ◽  
Experimental Investigations ◽  
Computational Studies ◽  
Classical Lattice ◽  
Intensity Calculations ◽  
Synthetic Zeolites ◽  
Ir And Raman

Zeolite Y is one of the earliest known and most widely used synthetic zeolites. Many experimental investigations verify the valuable ion exchange capability of this zeolite. In this study, we assessed the effects of ion exchange on its vibrational spectra. We applied classical lattice dynamics methods for IR and Raman intensity calculations. Computed spectra of optimized zeolite Y structures with different cations were compared with experimental data. The spectra obtained in this study are in agreement with previous experimental and computational studies on zeolites from the faujasite group.

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