title: Theoretical surface-enhanced Raman spectra study of substituted benzenes I. Density functional theoretical SERS modelling of benzene and benzonitrile.
abstract: This 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.
authors.affiliation: Department of Chemistry, Faculty of Sciences, University of Playa Ancha, Valparaiso, Casilla 34-V, Chile. ruben_diaz@entelchile.net
authors.forename: Guillermo Diaz
authors.initials: GD
authors.lastname: Fleming
authors.forename: Italo
authors.initials: I
authors.lastname: Golsio
authors.forename: Andres
authors.initials: A
authors.lastname: Aracena
authors.forename: Freddy
authors.initials: F
authors.lastname: Celis
authors.forename: Leticia
authors.initials: L
authors.lastname: Vera
authors.forename: Rainer
authors.initials: R
authors.lastname: Koch
authors.forename: Marcelo
authors.initials: M
authors.lastname: Campos-Vallette
mesh_terms: D001554:Benzene / Q000737:chemistry; D001555:Benzene Derivatives / Q000737:chemistry*; D008956:Models, Chemical; D009570:Nitriles / Q000737:chemistry; D009942:Organometallic Compounds / Q000737:chemistry; D011789:Quantum Theory; D012834:Silver / Q000737:chemistry; D013059:Spectrum Analysis, Raman / Q000379:methods; D013499:Surface Properties; D013816:Thermodynamics
chemical_list: D001555:Benzene Derivatives; D009570:Nitriles; D009942:Organometallic Compounds; D012834:Silver; C014356:benzonitrile; D001554:Benzene