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.

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

DI FOGGIA, MICHELE;BONORA, SERGIO
2013

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.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
E. Benassi; M. Di Foggia; S. Bonora
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11585/242286
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