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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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