Theoretical and experimental study on the reaction route for the FVP of 2-thioxohexahydroquinazolinones

Walter J. Peláez, Ana G. Iriarte, Zsolt Szakonyi, Ferenc Fülöp, Gustavo A. Argüello

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Structural and conformational analyses through the use of different spectrometric techniques as well as DFT calculations performed to analyze the results of FVP reactions on pure cis as well as pure trans 2-thioxo- hexahydroquinazolinones yielding isothiocyanates as main products have been carried out. With these, we could assess the specific tautomer/isomer/conformer that produces the products in each FVP reaction. It was confirmed that for both isomers, the reaction takes place from the thiol tautomer, and for the special case of the cis isomer, the conformer involved is the N(1)-in.

Original languageEnglish
Pages (from-to)181-187
Number of pages7
JournalJournal of Analytical and Applied Pyrolysis
Volume96
DOIs
Publication statusPublished - Jul 2012

Keywords

  • 2-Thioxohexahydroquinazolinones
  • Flash vacuum pyrolysis
  • Reactivity

ASJC Scopus subject areas

  • Analytical Chemistry
  • Fuel Technology

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