The biomolecule of 5-bromocytosine: FT-IR and FT-Raman spectra and DFT calculations. Identification of the tautomers in the isolated state and simulation the spectra in the solid state

2013 ◽  
Vol 111 ◽  
pp. 104-122 ◽  
Author(s):  
M. Alcolea Palafox ◽  
V.K. Rastogi ◽  
Satendra Kumar ◽  
Hubert Joe
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Raman Spectra ◽  
Ft Ir ◽  
Ft Raman

FT-IR, FT-Raman spectra and ab initio HF and DFT calculations of 4-N,N′-dimethylamino pyridine

2008 ◽  
Vol 71 (3) ◽  
pp. 898-906 ◽  
Author(s):  
N. Sundaraganesan ◽  
S. Kalaichelvan ◽  
C. Meganathan ◽  
B. Dominic Joshua ◽  
J. Cornard
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Raman Spectra ◽  
Ft Ir ◽  
Hf And Dft Calculations ◽  
Ab Initio Hf ◽  
Ft Raman

Structural and SQMFF study of potent insecticide 4′,4′-DDT combining the FT-IR and FT-Raman spectra with DFT calculations

2020 ◽  
Vol 1199 ◽  
pp. 126964 ◽  
Author(s):  
Maximiliano A. Iramain ◽  
María V. Castillo ◽  
Lilian Davies ◽  
María E. Manzur ◽  
Silvia Antonia Brandán
Keyword(s):  
Dft Calculations ◽  
Raman Spectra ◽  
Ft Ir ◽  
Ft Raman

FT-IR, FT-Raman spectra and DFT calculations of melaminium perchlorate monohydrate

2013 ◽  
Vol 112 ◽  
pp. 343-350 ◽  
Author(s):  
N. Kanagathara ◽  
M.K. Marchewka ◽  
M. Drozd ◽  
N.G. Renganathan ◽  
S. Gunasekaran ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Raman Spectra ◽  
Ft Ir ◽  
Ft Raman

FT-IR and FT-Raman spectra of 5-fluoroorotic acid with solid state simulation by DFT methods

2014 ◽  
Vol 132 ◽  
pp. 430-445 ◽  
Author(s):  
A. Cuellar ◽  
M. Alcolea Palafox ◽  
V.K. Rastogi ◽  
W. Kiefer ◽  
S. Schlücker ◽  
...  
Keyword(s):  
Solid State ◽  
Raman Spectra ◽  
Dft Methods ◽  
Ft Ir ◽  
Fluoroorotic Acid ◽  
Ft Raman
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