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, G. A. Argüello

Research output: Contribution to journalArticle

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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.

Original languageEnglish
Pages (from-to)43345-43352
Number of pages8
JournalRSC Advances
Volume5
Issue number54
DOIs
Publication statusPublished - 2015

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Vibrational spectra
Quinazolinones
Dimers
Ground state
Geometry
Hot Temperature

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Chemistry(all)

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Vibrational spectra of solid cis- and trans-2-thioxohexahydroquinazolin-4(1H)-one and theoretical calculations towards the interpretation of its thermal reactivity. / Iriarte, A. G.; Peláez, W. J.; Fülöp, F.; Argüello, G. A.

In: RSC Advances, Vol. 5, No. 54, 2015, p. 43345-43352.

Research output: Contribution to journalArticle

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