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Raman, surface-enhanced Raman scattering and DFT study of para-nitro-aniline

Domenii publicaţii > Fizica + Tipuri publicaţii > Articol în revistã ştiinţificã

Autori: V. Chiş, M. M. Venter, N. Leopold, O. Cozar

Editorial: Vibrational Spectroscopy, 48, p.210-214, 2008.


Raman spectra of para-nitro-aniline ( pNA), a molecule with high applicability potential in molecular electronics, were recorded in solid state
and in ethanol solution. Complete assignment of the experimental spectra was made by using the B3LYP/6-31G(d) theoretical results. The
calculated molecular electrostatic potential shows a high negative charge localized on the nitro group of pNA and the surface-enhanced Raman
scattering (SERS) spectrum of pNA adsorbed to colloidal silver particles denote the molecule interaction with the silver surface mainly through the
nitro group. However, theoretical results obtained by modeling the pNA–4Ag complex also suggest the adsorption of pNA through the amino group
or a flattened orientation of pNA with respect to the silver surface.

Cuvinte cheie: para-Nitro-aniline; Raman; SERS; DFT