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|Title:||Density functional theory study of FTIR and FT-Raman spectra of 7-acetoxy-4-methyl coumarin|
Total energy distribution
|Abstract:||The solid phase FTIR and FT-Raman spectra of 7-acetoxy-4-methyl coumarin have been recorded in the regions 4000-50 cm<sup>−1</sup> and 3500-100 cm<sup>−1</sup>, 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.|
|ISSN:||0975-1041 (Online); 0019-5596 (Print)|
|Appears in Collections:||IJPAP Vol.48(10) [October 2010]|
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