Benedetto Raimondi - Structural and spectroscopic study of the Br2· · ·3-Br-pyridine complex by DFT calculations

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      Publication Details (including relevant citation   information):

      A theoretical study of the Br2· · ·3-Br-pyridine complex

      Spectrochimica Acta Part A 69 (2008) 933–938

      Abstract:

      The structure and the Raman vibrational spectrum of the complex   Br2 · · ·3-Br-pyridine are determined by DFT calculations using   different parametrizations. The calculations are performed taking   into account the effects of the dichloromethane as solvent by the   CPCM method. A value of 39 kJ mol−1 for the formation enthalpy   and of 1 kJ mol−1 for the formation free energy at room   temperature in presence of the solvent is found. The predicted   Raman spectrum is compared with the experimental one and the   essential features of the spectrum are well reproduced by the   B3LYP

      parametrization. The intensity changes of the bands when going   from the free moieties to the complex are also generally   correctly predicted by the theoretical treatment.

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