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

Type
Label
  • Accurate computational prediction of the structural and vibrational properties of s-triazine derivatives in vacuo. A DFT approach (Articolo in rivista) (literal)
Anno
  • 2013-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1016/j.comptc.2013.03.010 (literal)
Alternative label
  • Benassi E. [ 1 ] ; Di Foggia M. [ 2 ] ; Bonora S. [ 2 ] (2013)
    Accurate computational prediction of the structural and vibrational properties of s-triazine derivatives in vacuo. A DFT approach
    in Computational and theoretical chemistry (Print); ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, AMSTERDAM (Paesi Bassi)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Benassi E. [ 1 ] ; Di Foggia M. [ 2 ] ; Bonora S. [ 2 ] (literal)
Pagina inizio
  • 85 (literal)
Pagina fine
  • 91 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 1013 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • [ 1 ] CNR, Inst Nanosci, Ctr S3, I-41125 Modena, Italy [ 2 ] Univ Bologna, Dept Biochem, I-40126 Bologna, Italy (literal)
Titolo
  • Accurate computational prediction of the structural and vibrational properties of s-triazine derivatives in vacuo. A DFT approach (literal)
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 vacua 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. (literal)
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