computational study

In this study, the synthesis novel of seven new pyrazolo [5,1-c][1,2,4]triazin derivative disperse dyestuffs was reported. First, 2-arylhydrazone-3-ketiminobutyronitriles were synthesized and reacted with hydrazine hydrate to afford 5-amino-4-arylazo-3-methyl-1H-pyrazoles. The 5-amino-4-arylazo-3-methyl-1H-pyrazoles were diazotised and coupled with ethyl benzoylacetate to give ethyl pyrazolylazo benzoylacetate. The final product was heated in glacial acetic acid and seven new pyrazolo [5,1-c][1,2,4]triazine dyestuffs were synthesized. FT-IR, H-1 NMR and elemental analysis techniques were used to characterize synthesized dyestuffs. Density functional theory calculation methods were used for to determine the molecular geometries and spectroscopic properties of the new seven dyestuffs. The acquired results from calculations and experiments are conform each other. (C) 2020 Published by Elsevier B.V.C1 [Yildirim, Fati] Pamukkale Univ, Denizli Tech Sci Vocat Sch, Dept Chem & Chem Proc Technol, Denizli, Turkey.[Demircali, Aykut; Karci, Fikret] Pamukkale Univ, Fac Sci Arts, Dept Chem, Denizli, Turkey.[Kiraz, Asli Ozturk] Pamukkale Univ, Fac Sci Arts, Dept Phys, Denizli, Turkey