Accurate computational prediction of the structural and vibrational properties of s-triazine derivatives in vacuo. A DFT approach

Enrico Benassi, Michele Di Foggia, Sergio Bonora

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

The well-known class of herbicides, s-triazine derivatives, are commonly used as reagents in the manufacture of resins and pharmaceuticals, and also of solvent-refined coals. Recently, triazine derivatives have been observed to form self-assembling nanostructures on metallic surfaces. In this paper, we present a study using a DFT approach for the computational prediction of the structural and vibrational properties in vacuo of three s-triazine derivatives, viz., atrazine (N,. N'-ethyl-isopropyl-6-chloro-1,3,5-triazine,2,4-diamine), prometryn (N,. N'-diisopropyl-6-methyl-thio-1,3,5-triazine,2,4-diamine) and simetryn (N,. N'-diethyl-6-methyl-thio-1,3,5-triazine,2,4-diamine). In particular we show that the employment of the Becke three-parameter Lee-Yang-Parr (B3-LYP) exchange-correlation functional using the aug-cc-pVQZ basis set provides an accurate prediction of the structural and vibrational properties of atrazine, prometryn, and simetryn.

Original languageEnglish
Pages (from-to)85-91
Number of pages7
JournalComputational and Theoretical Chemistry
Volume1013
DOIs
Publication statusPublished - 1 Jun 2013
Externally publishedYes

Keywords

  • Atrazine
  • DFT
  • IR and Raman spectra
  • Prometryn
  • Simetryn
  • Triazines

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Biochemistry
  • Condensed Matter Physics

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