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Indian Journal of Pure & Applied Physics (IJPAP) >
IJPAP Vol.50 [2012] >
IJPAP Vol.50(05) [May 2012] >
| 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 |
| CC License: |  CC Attribution-Noncommercial-No Derivative Works 2.5 India |
| ISSN: | 0975-1041 (Online); 0019-5596 (Print) |
| Source: | IJPAP Vol.50(05) [May 2012]
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