6533b822fe1ef96bd127d6c0
RESEARCH PRODUCT
Structural and spectroscopic study of the Br2...3-Br-pyridine complex by DFT calculations.
Benedetto RaimondiGianfranco La Mannasubject
ChemistryPyridinesEntropyEnthalpyMolecular ConformationVibrational spectrumBromineSpectrum Analysis RamanAtomic and Molecular Physics and OpticsAnalytical ChemistrySolventchemistry.chemical_compoundsymbols.namesakeModels ChemicalComputational chemistryPyridinesymbolsPhysical chemistrySolvent effectsRaman spectroscopyInstrumentationParametrizationSpectroscopyDichloromethanedescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2007-01-16 | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |