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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/120/03/0315-0324

    • Keywords

       

      FTIR; FT-Raman; density functional theory; dacarbazine.

    • Abstract

       

      The FTIR and FT Raman spectra of dacarbazine were recorded in the regions 4000-400 and 3500-100 cm-1, respectively. The optimized geometry, wavenumber, polarizability and several thermodynamic properties of dacarbazine were studied using ab initio Hartree-Fock, MP2 and DFT methods. A complete vibrational assignment aided by the theoretical harmonic wavenumber analysis was proposed. The calculated harmonic vibrational frequencies were compared with experimental FTIR and FT Raman spectra. Based on the comparison between calculated and experimental results and the comparison with related molecules, assignments of fundamental vibrational modes were made. The X-ray geometry and experimental frequencies were compared with the results of theoretical calculations.

    • Author Affiliations

       

      S Gunasekaran1 S Kumaresan2 R Arunbalaji1 G Anand2 S Srinivasan3

      1. Spectrophysics Research Laboratory, Pachaiyappa’s College, Chennai 600 030
      2. Department of Physics, Arulmigu Meenakshi Amman College of Engineering, Vadamavandal 604 410
      3. Department of Physics, Arupadai Vedu Institute of Engineering Technology, Paiyanoor 603 104

    • Dates

       
      Published
      May 2008
      Manuscript received
      6 November 2007
      Manuscript revised
      9 February 2008

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