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

Результат исследований: Материалы для журналаСтатья

6 Цитирования (Scopus)

Выдержка

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.

Язык оригиналаАнглийский
Страницы (с-по)85-91
Число страниц7
ЖурналComputational and Theoretical Chemistry
Том1013
DOI
СостояниеОпубликовано - 1 июн 2013
Опубликовано для внешнего пользованияДа

Отпечаток

Triazines
diamines
Discrete Fourier transforms
Prometryne
Derivatives
solvent refined coal
Diamines
Atrazine
predictions
herbicides
assembling
resins
reagents
Nanostructures
Coal
Herbicides
Resins
Pharmaceutical Preparations

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Biochemistry
  • Condensed Matter Physics

Цитировать

Accurate computational prediction of the structural and vibrational properties of s-triazine derivatives in vacuo. A DFT approach. / Benassi, Enrico; Di Foggia, Michele; Bonora, Sergio.

В: Computational and Theoretical Chemistry, Том 1013, 01.06.2013, стр. 85-91.

Результат исследований: Материалы для журналаСтатья

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