Please use this identifier to cite or link to this item:
Title: DFT studies and vibrational spectra of 2-bromomethyl-4-nitroanisole
Authors: Arivazhagan, M
Prabhakaran, S
Keywords: FTIR;FT-Raman;Density functional theory;HF;Vibrational assignment;2-bromomethyl-4-nitroanisole
Issue Date: Jan-2012
Publisher: NISCAIR-CSIR, India
Abstract: The molecular vibrations of 2-bromomethyl-4-nitroanisole (BMNA) have been investigated in polycrystalline sample at room temperature by Fourier transform infrared (FTIR) and FT-Raman spectroscopies. The solid phase FTIR and FT-Raman spectra of the title compound have been recorded in the regions 4000-400 and 3500-100 cm-1, respectively. The spectra have been interpreted with the aid of normal coordinate analysis following full structure optimization and force field calculations based on ab-initio HF/6-31+G(d,p) and density functional theory (DFT) using standard B3LYP/6-31+G(d,p) method and basis set combination. The geometries and normal modes of vibration obtained from the DFT method are in good agreement with the experimental data. The total energy distribution (TED) values obtained reflect the correctness of the vibrational assignments.
Page(s): 26-33
ISSN: 0975-1041 (Online); 0019-5596 (Print)
Appears in Collections:IJPAP Vol.50(01) [January 2012]

Files in This Item:
File Description SizeFormat 
IJPAP 50(1) 26-33.pdf243.43 kBAdobe PDFView/Open

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