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

IRIARTE, A. G.; PELÁEZ, W. J. ; FÜLÖP, F. ; ARGÜELLO, G. A.

RSC Advances

Royal Society of Chemistry

Lugar: CAMBRIDGE; Año: 2015 vol. 5 p. 43345 - 43352

2046-2069

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.