info:eu-repo/semantics/article
Vibrational spectra and theoretical calculations of cis- and trans- 2-thioxohexahydroquinazolin-4(1H)-one towards the interpretation of its thermal reactivity
Fecha
2015-04Registro en:
Iriarte, Ana Graciela; Peláez, Walter José; Fülöp, Ferenc; Argüello, Gustavo Alejandro; Vibrational spectra and theoretical calculations of cis- and trans- 2-thioxohexahydroquinazolin-4(1H)-one towards the interpretation of its thermal reactivity; Royal Society of chemistry; RSC Advances; 5; 4-2015; 43345-43352
2046-2069
CONICET Digital
CONICET
Autor
Iriarte, Ana Graciela
Peláez, Walter José
Fülöp, Ferenc
Argüello, Gustavo Alejandro
Resumen
FT-Raman and FT-IR spectra of solid cis- and trans- 2-thioxohexahydroquinazolin -4(1H) -one are reported from 4000 to 200 cm-1. The molecular geometry, Wiberg Index, NBO analysis and vibrational wavenumbers in the ground state have been calculated using a density functional method (B3LYP) with 6-31+G** and 6-311+G** basis set. Both compounds are stable as dimers in the solid phase, possessing C2 symmetry. The scaled theoretical wavenumbers showed very good agreement with the experimental values. This work contributes to the knowledge of important data which ar e rather scarce for quinazolinones.