Please use this identifier to cite or link to this item:
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
ISSN: 0975-1041 (Online); 0019-5596 (Print)
Appears in Collections:IJPAP Vol.48(10) [October 2010]

Files in This Item:
File Description SizeFormat 
IJPAP 48(10) 716-722.pdf137.91 kBAdobe PDFView/Open

Items in NOPR are protected by copyright, with all rights reserved, unless otherwise indicated.