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Updated: Jul 13, 2026

The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes
Published on: April 10, 2015
Structural and spectroscopic study of the Br2...3-Br-pyridine complex by DFT calculations
Benedetto Raimondi1, Gianfranco La Manna
1Dipartimento di Chimica Fisica Filippo Accascina, Università di Palermo, Viale delle Scienze, Parco d'Orleans II, I-90128 Palermo, Italy.
Abstract:
The structure and the Raman vibrational spectrum of the complex Br(2)...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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