Issue 54, 2015

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

Abstract

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 are rather scarce for quinazolinones.

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

Supplementary files

Article information

Article type
Paper
Submitted
30 Mar 2015
Accepted
29 Apr 2015
First published
29 Apr 2015

RSC Adv., 2015,5, 43345-43352

Author version available

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

A. G. Iriarte, W. J. Peláez, F. Fülöp and G. A. Argüello, RSC Adv., 2015, 5, 43345 DOI: 10.1039/C5RA05645D

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