151-159The FTIR and
FT-Raman spectra of 2,2,4-tribromoacetophenone (TBAP) have been recorded in the
regions
4000-400 cm<span style="font-family:Symbol;mso-ascii-font-family:
" times="" new="" roman";mso-fareast-font-family:mtsyb;mso-hansi-font-family:"times="" roman";="" mso-char-type:symbol;mso-symbol-font-family:symbol"="" lang="EN-GB">-1 and 3500-50 cm<span style="font-family:Symbol;
mso-ascii-font-family:" times="" new="" roman";mso-fareast-font-family:mtsyb;="" mso-hansi-font-family:"times="" roman";mso-char-type:symbol;mso-symbol-font-family:="" symbol"="" lang="EN-GB">-1, respectively. Utilizing the
observed FTIR and FT-Raman data, a complete vibrational assignment and analysis
of the fundamental modes of the compound were carried out. The optimum
molecular geometry, harmonic vibrational frequencies, infrared intensities and
Raman scattering activities, were calculated by the density functional theory
(DFT/B3LYP) method with 6-311++G(d,p) basis set. <span style="mso-bidi-font-weight:
bold">The difference between the observed and scaled wavenumber values of most
of the fundamentals is very small. A detailed interpretation of the infrared
and Raman spectra of TBAP is
also reported based on potential energy distribution (PED). The calculated HOMO
and LUMO energies show that charge transfer occurs within the molecule.
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