| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1237444 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2008 | 6 Pages |
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.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Guillermo Diaz Fleming, Italo Golsio, Andres Aracena, Freddy Celis, Leticia Vera, Rainer Koch, Marcelo Campos-Vallette,