Vibrational analysis of 1,8-dichlorooctane

Abstract

<smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="metricconverter"> Fourier transform infrared (FT-IR) and Raman spectra of the organic compound 1,8-dichlorooctane (1,8-DCO) have been recorded in the range 4000-400cm^-1 and 3500-100 cm^-1, respectively. A detailed vibrational analysis in terms of assignment of observed frequencies of this molecule for its four most probable conformations in liquid state, having all its carbon atoms in the same plane, with symmetries <i>C</i>_2h<i style="">, C</i>_{i<i style="">,</i>}<i> C</i>_{2<i style=""> </i>}and<i> C</i>₁ has been done. A systematic set of symmetry coordinates has been constructed for this molecule and normal coordinate calculations are carried out using the computer program MOLVIB. The force-field transferred from already studied lower chain chloro-alkanes is subjected to refinement so as to fit the observed frequencies with that of calculated ones. The potential energy distribution (PED) has been calculated for each mode of vibration of the molecule for the assumed conformations. </smarttagtype>