دانلود مقاله با موضوع سنتز، خصوصیات ساختاری، سطح هیرشفلد و بر اساس DFT واکنشپذیری
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موضوع به انگلیسی:Synthesis, structural characterization, Hirshfeld surface and DFT based
reactivity, UV filter and NLO studies of Schiff base analogue
of 4-aminoantipyrine
بخشی از متن:A pyrazolone based novel Schiff base, 4-(4-benzyloxybenzalidene) amino-2,3-dimethyl-1-phenyl-3-pyrazolo-5-
one (L) was synthesized by appropriate synthetic route. It was characterized by elemental-, SCXRD-, FT-IR-, UV/
Vis-, ESI-MS-, and Thermogravimetric analyses. Density Functional Theory (DFT) calculations were carried out to
obtain the ground state optimized geometry of the molecule using the B3LYP method and the 6-311++G(d,p)
Basis set. Calculated geometrical parameters and spectroscopic information agreedwellwith the single crystal Xray
data. Reactivity (Fukui functions), electronic properties (HOMO-LUMO) and surface properties (MEP and
Hirshfeld) were also studied to establish the nature of the electrophilic- and nucleophilic sites and the interactions
within the crystal structure of the compound. UV–Vis spectral- and molecular orbital distribution analyses
ensured the UV filter activity of the compound. The computed hyperpolarizability showed that the compound
might be used for non-linear optical (NLO) applications in the near future
