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 language | English |
|---|---|
| Pages (from-to) | 85-91 |
| Number of pages | 7 |
| Journal | Computational and Theoretical Chemistry |
| Volume | 1013 |
| DOIs | |
| Publication status | Published - 1 Jun 2013 |
| Externally published | Yes |
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Keywords
- Atrazine
- DFT
- IR and Raman spectra
- Prometryn
- Simetryn
- Triazines
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Biochemistry
- Condensed Matter Physics
Cite this
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.
In: Computational and Theoretical Chemistry, Vol. 1013, 01.06.2013, p. 85-91.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Accurate computational prediction of the structural and vibrational properties of s-triazine derivatives in vacuo. A DFT approach
AU - Benassi, Enrico
AU - Di Foggia, Michele
AU - Bonora, Sergio
PY - 2013/6/1
Y1 - 2013/6/1
N2 - 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.
AB - 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.
KW - Atrazine
KW - DFT
KW - IR and Raman spectra
KW - Prometryn
KW - Simetryn
KW - Triazines
UR - http://www.scopus.com/inward/record.url?scp=84876386071&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84876386071&partnerID=8YFLogxK
U2 - 10.1016/j.comptc.2013.03.010
DO - 10.1016/j.comptc.2013.03.010
M3 - Article
VL - 1013
SP - 85
EP - 91
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
SN - 2210-271X
ER -