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Title: Synthesis, characterization and DFT studies of 6,8-dichloro-2-(4-chlorophenyl)-4H-chromen-4-one
Authors: Sawant, Arun B
Nirwan, Ramesh S
Keywords: Chalcone;Flavone;DFT;FTIR;HOMO-LUMO
Issue Date: May-2012
Publisher: NISCAIR-CSIR, India
Abstract: The compound 6,8-dichloro-2-(4-chlorophenyl)-4H-chromen-4-one was synthesized from chalcone and characterized by FTIR, NMR, and UV-VIS spectrophotometer. The optimized molecular geometry, bond lengths, bond angles, atomic charges, harmonic vibrational wave numbers and intensities of vibrational bonds of the titled compound have been investigated by Density Functional Theory (DFT) using standard B3LYP method with 6-311++G(d,p) basis set available in Gaussian 03W package. The difference between the observed and scaled frequencies was small. The HOMO to LUMO transition implies an electron density transfer.
Page(s): 308-313
ISSN: 0975-1041 (Online); 0019-5596 (Print)
Appears in Collections:IJPAP Vol.50(05) [May 2012]

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