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.

scholarly journals Structural, electronic and optical properties of 2,5-dichloro-p-xylene: experimental and theoretical calculations using DFT method

RSC Advances ◽  
2017 ◽  
Vol 7 (3) ◽  
pp. 1401-1412 ◽  
Author(s):  
G. Venkatesh ◽  
M. Govindaraju ◽  
C. Kamal ◽  
P. Vennila ◽  
S. Kaya
Keyword(s):  
Optical Properties ◽  
Vibrational Spectra ◽  
Theoretical Calculations ◽  
Dft Method ◽  
Electronic And Optical Properties ◽  
Ft Ir ◽  
Ft Raman

The vibrational spectra including FT-IR and FT-Raman for 2,5-dichloro-p-xylene (DCPX) have been recorded.

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

Classification of Vegetable Oils by FT-IR

1997 ◽  
Vol 51 (8) ◽  
pp. 1118-1124 ◽  
Author(s):  
Donald B. Dahlberg ◽  
Shawn M. Lee ◽  
Seth J. Wenger ◽  
Julie A. Vargo
Keyword(s):  
Ir Spectra ◽  
Principal Component ◽  
Fast Detection ◽  
Signal Correction ◽  
Ft Ir ◽  
Ir Detection ◽  
The Fourier Transform ◽  
Cooking Oils ◽  
Cis And Trans

The Fourier transform infrared (FT-IR) spectra of 27 brands of 10 types of cooking oils and margarines were measured without temperature control. Attempts to predict the vegetable source and physical properties of these oils failed until wavelength selection and multiplicative signal correction (MSC) were applied to the FT-IR spectra. After pretreatment of the data, principal component analysis (PCA) was totally successful at oil identification, and partial least-squares (PLS) models were able to predict both the refractive indices [standard error of estimation (SEE) 0.0002] and the viscosities (SEE 0.52 cP) of the oils. These models were based predominately on the FT-IR detection of the cis and trans double-bond content of the oils, as well as small amounts of defining impurities in sesame oils. Efforts to use selected wavelengths to discriminate oil sources were only partially successful. These results show the potential utility of FT-IR in the fast detection of substitution or adulteration of products like cooking oils.

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