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Indian Journal of Pure & Applied Physics (IJPAP) >
IJPAP Vol.48 [2010] >
IJPAP Vol.48(10) [October 2010] >
| Title: | Density functional theory study of FTIR and FT-Raman spectra of 7-acetoxy-4-methyl coumarin |
| Authors: | Arivazhagana, M
Sambathkumarb, K
Jeyavijayanc, S |
| Keywords: | 7-acetoxy-4-methyl coumarin
DFT calculations
FTIR
FT-Raman
Total energy distribution |
| Issue Date: | Oct-2010 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | The solid phase FTIR
and FT-Raman spectra of 7-acetoxy-4-methyl coumarin have been recorded in the
regions
4000-50 cm−1 and 3500-100 cm−1, respectively. The spectra
were interpreted with the aid of normal coordinate
analysis following full structure optimization and force field calculation
based on density functional theory using standard B3LYP/6-311+G** method and
basis set. All the normal modes of vibrations are assigned and calculations of
total energy distribution (TED) are also performed. |
| Page(s): | 716-722 |
| CC License: |  CC Attribution-Noncommercial-No Derivative Works 2.5 India |
| ISSN: | 0975-1041 (Online); 0019-5596 (Print) |
| Source: | IJPAP Vol.48(10) [October 2010]
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