Theoretical surface-enhanced Raman spectra study of substituted benzenes. II. Density functional theoretical SERS modelling of o-, m-, and p-methoxybenzonitrile

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 71, Issue 3, 2008, Pages 1074-1079

  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

DFT calculations; Methoxybenzonitrile; SERS spectra modelling

Indexed keywords

BENZENE; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; ION EXCHANGE; ISOMERS; PROBABILITY DENSITY FUNCTION; SULFUR COMPOUNDS; SURFACES;

DFT CALCULATIONS; DIFFERENT EFFECTS; FORCE CONSTANTS; FREQUENCY SHIFTING; FRONTIER ORBITAL ANALYSES; GEOMETRICAL PARAMETERS; IN BANDS; METAL SURFACES; METHOXYBENZONITRILE; MODELLING; OPTIMIZED STRUCTURES; RAMAN SPECTRUM; RELATIVE IMPORTANCES; SERS SPECTRA MODELLING; SUBSTITUTED BENZENES; TRANSFER MECHANISMS;

MODAL ANALYSIS;

2 METHOXYBENZONITRILE; 2-METHOXYBENZONITRILE; 3 METHOXYBENZONITRILE; 3-METHOXYBENZONITRILE; 4 METHOXYBENZONITRILE; 4-METHOXYBENZONITRILE; ANISOLE DERIVATIVE; SILVER;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; RAMAN SPECTROMETRY; THERMODYNAMICS;

ANISOLES; MODELS, CHEMICAL; MOLECULAR STRUCTURE; SILVER; SPECTRUM ANALYSIS, RAMAN; THERMODYNAMICS;

EID: 54049120262     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2008.03.007     Document Type: Article

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