title: Theoretical surface-enhanced Raman spectra study of substituted benzenes II. Density functional theoretical SERS modelling of o-, m-, and p-methoxybenzonitrile.
abstract: The SERS modelling of o-, m-, and p-methoxybenzonitrile has been performed following the same methodology that in Part I. Optimized structure obtained from DFT calculations in a B3LYP-LANL2DZ level of calculation shows different tilted positions for the isomers under study. From correlations obtained by comparison of Raman and SERS spectra concerning geometrical parameters, frequency shifting, change in band intensity, and force constants is possible to give insight about the different effect of the metal surface on these molecules and the structural reasons of this behaviour. Frontier orbital analysis gives further information and reveals a ligand to metal charge transfer mechanism for all isomers, as well as its relative importance.
authors.affiliation: Molecular and Atomic Spectroscopy Laboratory, Department of Chemistry, Faculty of Sciences University of Playa Ancha, Valparaiso, Casilla 34-V, Chile. guillermodiaz@upla.cl
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: D000840:Anisoles / Q000737:chemistry*; D008956:Models, Chemical; D015394:Molecular Structure; D012834:Silver / Q000737:chemistry; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics
chemical_list: D000840:Anisoles; C027895:3-methoxybenzonitrile; D012834:Silver; C027893:2-methoxybenzonitrile; C027894:4-methoxybenzonitrile