Theoretical surface-enhanced Raman spectra study of substituted benzenes II. Density functional theoretical SERS modelling of o-, m-, and p-methoxybenzonitrile.
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.
Fleming
Guillermo Diaz
GD
Molecular and Atomic Spectroscopy Laboratory, Department of Chemistry, Faculty of Sciences University of Playa Ancha, Valparaiso, Casilla 34-V, Chile. guillermodiaz@upla.cl
Golsio
Italo
I
Aracena
Andres
A
Celis
Freddy
F
Vera
Leticia
L
Koch
Rainer
R
Campos-Vallette
Marcelo
M
D000840:Anisoles / Q000737:chemistry*; D008956:Models, Chemical; D015394:Molecular Structure; D012834:Silver / Q000737:chemistry; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics
D000840:Anisoles; C027895:3-methoxybenzonitrile; D012834:Silver; C027893:2-methoxybenzonitrile; C027894:4-methoxybenzonitrile