Synthesis, characterization, crystal structure and theoretical studies of 4-[(E)-(3-chloro-4-hydroxyphenyl) diazenyl]-1, 5-dimethyl-2-phenyl-1, 2-dihydro-3H-pyrazol-3-one

HJSE19030000101Synthesis, Structural Characterization AndTheoretical Investigations of New Azo-Azomethine Compounds Bearing Acryloyl MoietySevil

“…The theoretical and experimental IR spectral data are given in Table 4. The aromatic =C-H strecthing peaks appear in the range of 3000-3100 cm -1 [2,26,27]. The aromatic =C-H strecthing peaks were observed at 3046-3134 cm -1 which are in good agreement with the calculated frequencies such as 3148-3201 cm -1 (according to cc-pvtz basis set) and 3154-3199 cm -1 (according to 6-311++g(2d,2p basis set).…”

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A zo dyes which are characterized by the presence of the azo chromophore [-N=N-] have attracted much attention not only for their easy preparation and lower cost but also for their wide application in industry as textile dyeing [1][2][3], coloring of plastic and polimers [1,4], colorimetric indicators [5][6], high-technology applications [3,7], cosmetics [8] and photostorage units [4,9]. In addition azo dyes and its derivatives exhibit photoactive properties with potential application as lasers [9] With the advancement in technology, one of the most important scientific problems is how to correlate between chemical and physical properties of the compound [2,15].

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“…In addition azo dyes and its derivatives exhibit photoactive properties with potential application as lasers [9] With the advancement in technology, one of the most important scientific problems is how to correlate between chemical and physical properties of the compound [2,15]. The density functional theory (DFT) method is widely used for structural determination of organic compounds, determining the mechanisms of chemical reactions, calculation of the ground state geometries and prediction of spectroscopic data such as UV-Vis, IR and NMR peaks [2,16].In this study we have synthesized new azoazomethine dyes containing acryloyl groups and the compounds were characterized by Uv-Vis, IR and NMR spectroscopy. Also in this research we report the results of DFT calculations to investigate UV-Vis absorption spectrum and FT-IR regions as well as HOMO-LUMO orbital energies, electostatic potential (ESP) maps, chemical hardness and electronegativity of the compounds.…”

“…In addition azo dyes and its derivatives exhibit photoactive properties with potential application as lasers [9] With the advancement in technology, one of the most important scientific problems is how to correlate between chemical and physical properties of the compound [2,15]. The density functional theory (DFT) method is widely used for structural determination of organic compounds, determining the mechanisms of chemical reactions, calculation of the ground state geometries and prediction of spectroscopic data such as UV-Vis, IR and NMR peaks [2,16].…”

“…The density functional theory (DFT) method is widely used for structural determination of organic compounds, determining the mechanisms of chemical reactions, calculation of the ground state geometries and prediction of spectroscopic data such as UV-Vis, IR and NMR peaks [2,16].…”