Theoretical surface-enhanced Raman spectra study of substituted benzenes I. Density functional theoretical SERS modelling of benzene and benzonitrile

dc.creatorDíaz Fleming, Guillermo
dc.creatorGolsio, Italo
dc.creatorAracena, Andrés
dc.creatorCelis, Freddy
dc.creatorVera, Leticia
dc.creatorKoch, Rainer
dc.creatorCampos Vallette, Marcelo
dc.date.accessioned2010-01-20T20:05:47Z
dc.date.available2010-01-20T20:05:47Z
dc.date.created2010-01-20T20:05:47Z
dc.date.issued2008-12-01
dc.identifierSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY Volume: 71 Issue: 3 Pages: 1049-1055 Published: DEC 1 2008
dc.identifier1386-1425
dc.identifier10.1016/j.saa.2008.02.046
dc.identifierhttps://repositorio.uchile.cl/handle/2250/118967
dc.description.abstractThis paper reports a DFT modelling of SERS spectra for benzene and benzonitrile on the basis of a simple noncoordinate substrate-adsorbate model. Assignment of normal modes was obtained from internal force constants and potential energy distribution matrices and used to identify, according the SERS selection rules, the orientation of the optimized molecules on the metallic surface. Calculated band enhancements are in good agreement with experimental observations. The optimized geometry parameters of the molecule-Ag system, changes of HOMO-LUMO energies are discussed to give insight in the different SERS mechanisms for both molecules.
dc.languageen
dc.publisherPERGAMON-ELSEVIER SCIENCE LTD
dc.subjectAB-INITIO CALCULATIONS
dc.titleTheoretical surface-enhanced Raman spectra study of substituted benzenes I. Density functional theoretical SERS modelling of benzene and benzonitrile
dc.typeArtículo de revista


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