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Intramolecular and Metal-to-Molecule Charge Transfer Electronic Resonances in the Surface-Enhanced Raman Scattering of 1,4-Bis((E)-2-(pyridin-4-yl)vinyl)naphthalene

1
Andalucía Tech, Unidad Asociada IEM-CSIC, Departamento de Química Física, Facultad de Ciencias, Universidad de Málaga, E-29071 Málaga, Spain
2
Instituto de Química, Pontificia Universidad Católica de Valparaiso, 2373223 Valparaiso, Chile
3
Instituto de Estructura de la Materia, Consejo Superior de Investigaciones Científicas, E-28006 Madrid, Spain
*
Authors to whom correspondence should be addressed.
Academic Editor: Paulo Ribeiro-Claro
Molecules 2019, 24(24), 4622; https://doi.org/10.3390/molecules24244622
Received: 25 November 2019 / Revised: 10 December 2019 / Accepted: 13 December 2019 / Published: 17 December 2019
(This article belongs to the Special Issue Computational Spectroscopy 2020)
Electrochemical surface-enhanced Raman scattering (SERS) of the cruciform system 1,4-bis((E)-2-(pyridin-4-yl)vinyl)naphthalene (bpyvn) was recorded on nanostructured silver surfaces at different electrode potentials by using excitation laser lines of 785 and 514.5 nm. SERS relative intensities were analyzed on the basis of the resonance Raman vibronic theory with the help of DFT calculations. The comparison between the experimental and the computed resonance Raman spectra calculated for the first five electronic states of the Ag2-bpyvn surface complex model points out that the selective enhancement of the SERS band recorded at about 1600 cm−1, under 785 nm excitation, is due to a resonant Raman process involving a photoexcited metal-to-molecule charge transfer state of the complex, while the enhancement of the 1570 cm−1 band using 514.5 nm excitation is due to an intramolecular π→π* electronic transition localized in the naphthalenyl framework, resulting in a case of surface-enhanced resonance Raman spectrum (SERRS). Thus, the enhancement of the SERS bands of bpyvn is controlled by a general chemical enhancement mechanism in which different resonance processes of the overall electronic structure of the metal-molecule system are involved. View Full-Text
Keywords: SERS; resonance Raman; computational spectra; charge transfer; DFT calculations SERS; resonance Raman; computational spectra; charge transfer; DFT calculations
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MDPI and ACS Style

López-Tocón, I.; Imbarack, E.; Soto, J.; Sanchez-Cortes, S.; Leyton, P.; Otero, J.C. Intramolecular and Metal-to-Molecule Charge Transfer Electronic Resonances in the Surface-Enhanced Raman Scattering of 1,4-Bis((E)-2-(pyridin-4-yl)vinyl)naphthalene. Molecules 2019, 24, 4622.

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