Experimental and density functional studies on two structurally similar antipyrine derivatives: 4-(2-hydroxy-5-nitrobenzylidene-amino)-1,2-dihydro-1,5-dimethyl-2-phenylpyrazol-3-one and 4-(3-bromo-5-chloro-2-hydroxybenzylideneamino)-1,2-dihydro-1,5-dimethyl-2-phenylpyrazol-3-one |
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Authors: | Yu-Xi Sun Ran Zhang De-Jun Ding Shu Liu Bao-Lin Wang Yan-Li Wang Yong-Xiang Lin |
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Institution: | (1) Department of Chemistry, Qufu Normal University, Qufu, 273165, P. R. China |
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Abstract: | The Schiff base compounds, 4-(2-hydroxy-5-nitr- obenzylideneamino)-1,2-dihydro-1,5-dimethyl-2-phenylpy- razol-3-one and 4-(3-bromo-5-chloro-2-hydroxybenz-
ylideneamino)-1,2-dihydro-1,5-dimethyl-2-phenylpyrazol-3-one, have been synthesized and characterized by elemental analysis,
IR, and X-ray single crystal determination. Density functional calculations of the structures, natural bond orbitals, and
frontier molecular orbitals and Mülliken charge analysis on the compounds were performed at B3LYP/6-31+G(d) level of theory.
Vibrational frequencies were also predicted, assigned, and compared with the experimental values, which supported each other. |
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Keywords: | Schiff base Synthesis Crystal structure IR B3LYP calculation |
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