Synthesis of a Novel5, 7-Dichloroto-2-(3, 4-Dimethoxyphenyl)-8-Hydroxy-4h-Chromen-4-One, its Characterization and DFT Study

Nirwan Ramesh Shankar

Abstract: Flavonoid Compound is one of the most important biologically active heterocyclic compounds. In view of this, a flavone; 6, 8-dichloro-2-(3, 4-dimethoxyphenyl)-4H-chromen-4-one (DDP) has been synthesized, characterized by 1H NMR, FT-IR and mass spectral analysis. It is studied by using density functional theory (DFT) at B3LYP/6311++G (d, p) basis set. The geometry of the DDP molecule has been optimized by using B3LYP/6-311++G (d, p) basis set and structural parameters on bond lengths and bond angles has been discussed. The FT-IR, 1HNMR and mass spectra of the title compound has been carried out by experiment. Highest Occupied Molecular Orbital and Lowest Unoccupied Molecular Orbital analysis and various quantum chemical parameters are calculated and discussed for the better understanding of behavior of the this molecule.

Keywords: Flavone, 1HNMR, FT-IR, (DFT) at B3LYP/6311++G(d,p) basis set and Chromen

Edition: Volume 10 Issue 11, November 2021,

Pages: 1428 - 1434

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Synthesis of a Novel5, 7-Dichloroto-2-(3, 4-Dimethoxyphenyl)-8-Hydroxy-4h-Chromen-4-One, its Characterization and DFT Study

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