Theoretical surface-enhanced Raman spectra study of substituted benzenes. I. Density functional theoretical SERS modelling of benzene and benzonitrile

Guillermo Diaz Fleming; Italo Golsio; Andres Aracena; Freddy Celis; Leticia Vera; Rainer Koch; Marcelo Campos-Vallette

doi:10.1016/j.saa.2008.02.046

Theoretical surface-enhanced Raman spectra study of substituted benzenes. I. Density functional theoretical SERS modelling of benzene and benzonitrile

Guillermo Diaz Fleming, Italo Golsio, Andres Aracena, Freddy Celis, Leticia Vera, Rainer Koch, Marcelo Campos-Vallette

Research output: Contribution to journal › Article › peer-review

34 Scopus citations

Abstract

This paper reports a DFT modelling of SERS spectra for benzene and benzonitrile on the basis of a simple noncoordinate substrate-adsorbate model. Assignment of normal modes was obtained from internal force constants and potential energy distribution matrices and used to identify, according the SERS selection rules, the orientation of the optimized molecules on the metallic surface. Calculated band enhancements are in good agreement with experimental observations. The optimized geometry parameters of the molecule-Ag system, changes of HOMO-LUMO energies are discussed to give insight in the different SERS mechanisms for both molecules.

Original language	English
Pages (from-to)	1049-1055
Number of pages	7
Journal	Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume	71
Issue number	3
DOIs	https://doi.org/10.1016/j.saa.2008.02.046
State	Published - 1 Dec 2008
Externally published	Yes

Keywords

Benzene
Benzonitrile
DFT calculations
SERS spectra modelling

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10.1016/j.saa.2008.02.046

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Fleming, G. D., Golsio, I., Aracena, A., Celis, F., Vera, L., Koch, R., & Campos-Vallette, M. (2008). Theoretical surface-enhanced Raman spectra study of substituted benzenes. I. Density functional theoretical SERS modelling of benzene and benzonitrile. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 71(3), 1049-1055. https://doi.org/10.1016/j.saa.2008.02.046

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title = "Theoretical surface-enhanced Raman spectra study of substituted benzenes. I. Density functional theoretical SERS modelling of benzene and benzonitrile",

abstract = "This paper reports a DFT modelling of SERS spectra for benzene and benzonitrile on the basis of a simple noncoordinate substrate-adsorbate model. Assignment of normal modes was obtained from internal force constants and potential energy distribution matrices and used to identify, according the SERS selection rules, the orientation of the optimized molecules on the metallic surface. Calculated band enhancements are in good agreement with experimental observations. The optimized geometry parameters of the molecule-Ag system, changes of HOMO-LUMO energies are discussed to give insight in the different SERS mechanisms for both molecules.",

keywords = "Benzene, Benzonitrile, DFT calculations, SERS spectra modelling",

author = "Fleming, {Guillermo Diaz} and Italo Golsio and Andres Aracena and Freddy Celis and Leticia Vera and Rainer Koch and Marcelo Campos-Vallette",

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Fleming, GD, Golsio, I, Aracena, A, Celis, F, Vera, L, Koch, R & Campos-Vallette, M 2008, 'Theoretical surface-enhanced Raman spectra study of substituted benzenes. I. Density functional theoretical SERS modelling of benzene and benzonitrile', Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, vol. 71, no. 3, pp. 1049-1055. https://doi.org/10.1016/j.saa.2008.02.046

Theoretical surface-enhanced Raman spectra study of substituted benzenes. I. Density functional theoretical SERS modelling of benzene and benzonitrile. / Fleming, Guillermo Diaz; Golsio, Italo; Aracena, Andres et al.
In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 71, No. 3, 01.12.2008, p. 1049-1055.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - Theoretical surface-enhanced Raman spectra study of substituted benzenes. I. Density functional theoretical SERS modelling of benzene and benzonitrile

AU - Fleming, Guillermo Diaz

AU - Golsio, Italo

AU - Aracena, Andres

AU - Celis, Freddy

AU - Vera, Leticia

AU - Koch, Rainer

AU - Campos-Vallette, Marcelo

PY - 2008/12/1

Y1 - 2008/12/1

N2 - This paper reports a DFT modelling of SERS spectra for benzene and benzonitrile on the basis of a simple noncoordinate substrate-adsorbate model. Assignment of normal modes was obtained from internal force constants and potential energy distribution matrices and used to identify, according the SERS selection rules, the orientation of the optimized molecules on the metallic surface. Calculated band enhancements are in good agreement with experimental observations. The optimized geometry parameters of the molecule-Ag system, changes of HOMO-LUMO energies are discussed to give insight in the different SERS mechanisms for both molecules.

AB - This paper reports a DFT modelling of SERS spectra for benzene and benzonitrile on the basis of a simple noncoordinate substrate-adsorbate model. Assignment of normal modes was obtained from internal force constants and potential energy distribution matrices and used to identify, according the SERS selection rules, the orientation of the optimized molecules on the metallic surface. Calculated band enhancements are in good agreement with experimental observations. The optimized geometry parameters of the molecule-Ag system, changes of HOMO-LUMO energies are discussed to give insight in the different SERS mechanisms for both molecules.

KW - Benzene

KW - Benzonitrile

KW - DFT calculations

KW - SERS spectra modelling

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JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

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ER -

Theoretical surface-enhanced Raman spectra study of substituted benzenes. I. Density functional theoretical SERS modelling of benzene and benzonitrile

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