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

Volumn 71, Issue 3, 2008, Pages 1049-1055

  Fleming, Guillermo Diaz ^a   Golsio, Italo ^a   Aracena, Andres ^a   Celis, Freddy ^a   Vera, Leticia ^a   Koch, Rainer ^b   Campos Vallette, Marcelo ^c  

^a UNIVERSIDAD DE PLAYA ANCHA   (Chile)

^b UNIVERSITY OF OLDENBURG   (Germany)

^c UNIVERSITY OF CHILE   (Chile)

Author keywords

Benzene; Benzonitrile; DFT calculations; SERS spectra modelling

Indexed keywords

BENZENE; DENSITY FUNCTIONAL THEORY; MOLECULES; PROBABILITY DENSITY FUNCTION; SILVER; SULFUR COMPOUNDS; SURFACES;

BENZONITRILE; DFT CALCULATIONS; EXPERIMENTAL OBSERVATIONS; INTERNAL FORCES; LUMO ENERGIES; METALLIC SURFACES; MODELLING; NORMAL MODES; OPTIMIZED GEOMETRIES; POTENTIAL ENERGY DISTRIBUTIONS; RAMAN SPECTRUM; SELECTION RULES; SERS SPECTRA MODELLING; SUBSTITUTED BENZENES;

SUBSTRATES;

BENZENE; BENZENE DERIVATIVE; BENZONITRILE; NITRILE; ORGANOMETALLIC COMPOUND; SILVER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; METHODOLOGY; QUANTUM THEORY; RAMAN SPECTROMETRY; SURFACE PROPERTY; THERMODYNAMICS;

BENZENE; BENZENE DERIVATIVES; MODELS, CHEMICAL; NITRILES; ORGANOMETALLIC COMPOUNDS; QUANTUM THEORY; SILVER; SPECTRUM ANALYSIS, RAMAN; SURFACE PROPERTIES; THERMODYNAMICS;

EID: 54049115899     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2008.02.046     Document Type: Article

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