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

• Published in: Computational and theoretical chemistry Vol. 1013; pp. 85 - 91
• Main Authors: Benassi, Enrico, Di Foggia, Michele, Bonora, Sergio
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.06.2013
• Subjects: Atrazine; DFT; IR and Raman spectra; Prometryn; Simetryn; Triazines; Triazines; IR and Raman spectra; Prometryn; DFT; Simetryn; Atrazine
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2013.03.010

[Display omitted] •Structural and vibrational properties of three s-triazine derivatives.•Bond lengths and angles well-described.•At the ordinary temperature, the molecule showed to be quite rigid.•IR and Raman spectra very well-predicted by using aug-cc-pVQZ basis set.•Attribution of the different vibration modes of the three molecules. 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.