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|Title:||DFT studies and vibrational spectra of 2-bromomethyl-4-nitroanisole|
Density functional theory
|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<sup><span style="font-family:Symbol; mso-ascii-font-family:" times="" new="" roman";mso-hansi-font-family:"times="" roman";="" mso-char-type:symbol;mso-symbol-font-family:symbol"="" lang="EN-GB">-1</span></sup>, respectively. The spectra have been interpreted with the aid of normal coordinate analysis following full structure optimization and force field calculations based on <i style="mso-bidi-font-style:normal">ab-initio</i> 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.|
|ISSN:||0975-1041 (Online); 0019-5596 (Print)|
|Appears in Collections:||IJPAP Vol.50(01) [January 2012]|
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