FT-Raman, FT-IR spectra and DFT calculations on monomeric and dimeric structures of 5-fluoro- and 5-chloro-salicylic acid

2010 ◽  
Vol 41 (9) ◽  
pp. 1085-1097 ◽  
Author(s):  
Mehmet Karabacak ◽  
Etem Kose ◽  
Mustafa Kurt
Keyword(s):  
Salicylic Acid ◽  
Dft Calculations ◽  
Ir Spectra ◽  
Ft Ir ◽  
Ft Raman

FT-Raman and FT-IR spectra and DFT calculations of chalcone (2 E )-1-(4-aminophenyl)-3-phenyl-prop-2-en-1-one

2018 ◽  
Vol 97 ◽  
pp. 1-7 ◽  
Author(s):  
R.N.S. Santiago ◽  
P.T.C. Freire ◽  
A.M.R. Teixeira ◽  
P.N. Bandeira ◽  
H.S. Santos ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Ir Spectra ◽  
Ft Ir ◽  
Ft Raman

X-ray, FT-Raman, FT-IR spectra and ab initio HF, DFT calculations of 2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl methacrylate

2008 ◽  
Vol 886 (1-3) ◽  
pp. 148-157 ◽  
Author(s):  
Mehmet Karabacak ◽  
Ertan Şahin ◽  
Mehmet Çınar ◽  
İbrahim Erol ◽  
Mustafa Kurt
Keyword(s):  
Dft Calculations ◽  
Ir Spectra ◽  
Ab Initio ◽  
X Ray ◽  
Ethyl Methacrylate ◽  
Ft Ir ◽  
Ab Initio Hf ◽  
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

Vibrational Characterization ofl-Leucine Phosphonate Analogues: FT-IR, FT-Raman, and SERS Spectroscopy Studies and DFT Calculations

2011 ◽  
Vol 115 (40) ◽  
pp. 11067-11078 ◽  
Author(s):  
Edyta Podstawka-Proniewicz ◽  
Natalia Piergies ◽  
Dominika Skołuba ◽  
Paweł Kafarski ◽  
Younkyoo Kim ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Ft Ir ◽  
Spectroscopy Studies ◽  
Ft Raman ◽  
Vibrational Characterization

Molecular, vibrational (FT-IR and FT-Raman), NMR and UV spectral analysis of imidazo[1,2-b]pyridazine using experimental and DFT calculations

2020 ◽  
Vol 739 ◽  
pp. 136943 ◽  
Author(s):  
S. Sharmila Tagore ◽  
J. Swaminathan ◽  
D. Manikandan ◽  
S. Gomathi ◽  
S. Nirmal Ram ◽  
...  
Keyword(s):  
Spectral Analysis ◽  
Dft Calculations ◽  
Ft Ir ◽  
Ft Raman

FT-IR, FT-Raman and DFT calculations of the salicylanilide derivate 4-chloro-2-(4-bromophenylcarbamoyl)phenyl acetate

2009 ◽  
Vol 40 (9) ◽  
pp. 1211-1223 ◽  
Author(s):  
Hema Tresa Varghese ◽  
C. Yohannan Panicker ◽  
V.S. Madhavan ◽  
Samuel Mathew ◽  
Jarmila Vinsova ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Phenyl Acetate ◽  
Ft Ir ◽  
Ft Raman

Vibrational spectra of solid cis- and trans-2-thioxohexahydroquinazolin-4(1H)-one and theoretical calculations towards the interpretation of its thermal reactivity

RSC Advances ◽  
2015 ◽  
Vol 5 (54) ◽  
pp. 43345-43352 ◽  
Author(s):  
A. G. Iriarte ◽  
W. J. Peláez ◽  
F. Fülöp ◽  
G. A. Argüello
Keyword(s):  
Ir Spectra ◽  
Vibrational Spectra ◽  
Solid Phase ◽  
Theoretical Calculations ◽  
Thermal Reactivity ◽  
Ft Ir ◽  
Cis And Trans ◽  
Ft Raman

FT-Raman and FT-IR spectra ofcisandtrans2-thioxohexahydroquinazolin-4(1H)-one are reported. Both compounds are dimers in the solid phase, withC2symmetry. This work contributes to the knowledge of data which are rather scarce for quinazolinones.

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