USING MOLECULAR ELECTROSTATIC POTENTIALS AND FRONTIER ORBITALS FOR THE SURFACE-ENHANCED RAMAN INTERPRETATION OF FLUOXETINE

ABSTRACT Raman and surface-enhanced Raman (SERS) spectra of (N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy)propane-1-amine hydrochloride, fluoxetine, have been recorded. Density functional theory with the B3LYP functional was used for optimization of the ground state geometry, calculation of the R...

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Autores principales:	Diaz Fleming,Guillermo, Martínez Ortiz,Ursula, Zapata Leon,Freddy, Koch,Rainer
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2019
Materias:	Fluoxetine Raman SERS DFT calculations Normal coordinate analysis SQM force field
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072019000404627
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record_format	dspace
spelling	oai:scielo:S0717-970720190004046272020-02-03USING MOLECULAR ELECTROSTATIC POTENTIALS AND FRONTIER ORBITALS FOR THE SURFACE-ENHANCED RAMAN INTERPRETATION OF FLUOXETINEDiaz Fleming,GuillermoMartínez Ortiz,UrsulaZapata Leon,FreddyKoch,Rainer Fluoxetine Raman SERS DFT calculations Normal coordinate analysis SQM force field ABSTRACT Raman and surface-enhanced Raman (SERS) spectra of (N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy)propane-1-amine hydrochloride, fluoxetine, have been recorded. Density functional theory with the B3LYP functional was used for optimization of the ground state geometry, calculation of the Raman normal modes of this molecule and the modelling of the SERS effect. Calculated geometrical parameters of fluoxetine fit well with the experimental ones. Based on the recorded data, the DFT results and a normal coordinate analysis based on a scaled quantum mechanical (SQM) force field approach, a complete vibrational assignment of fluoxetine as well as its adsorption behavior on a silver surface (using SERS selection rules) is derived.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.64 n.4 20192019-12-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072019000404627en10.4067/S0717-97072019000404627
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	Fluoxetine Raman SERS DFT calculations Normal coordinate analysis SQM force field
spellingShingle	Fluoxetine Raman SERS DFT calculations Normal coordinate analysis SQM force field Diaz Fleming,Guillermo Martínez Ortiz,Ursula Zapata Leon,Freddy Koch,Rainer USING MOLECULAR ELECTROSTATIC POTENTIALS AND FRONTIER ORBITALS FOR THE SURFACE-ENHANCED RAMAN INTERPRETATION OF FLUOXETINE
description	ABSTRACT Raman and surface-enhanced Raman (SERS) spectra of (N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy)propane-1-amine hydrochloride, fluoxetine, have been recorded. Density functional theory with the B3LYP functional was used for optimization of the ground state geometry, calculation of the Raman normal modes of this molecule and the modelling of the SERS effect. Calculated geometrical parameters of fluoxetine fit well with the experimental ones. Based on the recorded data, the DFT results and a normal coordinate analysis based on a scaled quantum mechanical (SQM) force field approach, a complete vibrational assignment of fluoxetine as well as its adsorption behavior on a silver surface (using SERS selection rules) is derived.
author	Diaz Fleming,Guillermo Martínez Ortiz,Ursula Zapata Leon,Freddy Koch,Rainer
author_facet	Diaz Fleming,Guillermo Martínez Ortiz,Ursula Zapata Leon,Freddy Koch,Rainer
author_sort	Diaz Fleming,Guillermo
title	USING MOLECULAR ELECTROSTATIC POTENTIALS AND FRONTIER ORBITALS FOR THE SURFACE-ENHANCED RAMAN INTERPRETATION OF FLUOXETINE
title_short	USING MOLECULAR ELECTROSTATIC POTENTIALS AND FRONTIER ORBITALS FOR THE SURFACE-ENHANCED RAMAN INTERPRETATION OF FLUOXETINE
title_full	USING MOLECULAR ELECTROSTATIC POTENTIALS AND FRONTIER ORBITALS FOR THE SURFACE-ENHANCED RAMAN INTERPRETATION OF FLUOXETINE
title_fullStr	USING MOLECULAR ELECTROSTATIC POTENTIALS AND FRONTIER ORBITALS FOR THE SURFACE-ENHANCED RAMAN INTERPRETATION OF FLUOXETINE
title_full_unstemmed	USING MOLECULAR ELECTROSTATIC POTENTIALS AND FRONTIER ORBITALS FOR THE SURFACE-ENHANCED RAMAN INTERPRETATION OF FLUOXETINE
title_sort	using molecular electrostatic potentials and frontier orbitals for the surface-enhanced raman interpretation of fluoxetine
publisher	Sociedad Chilena de Química
publishDate	2019
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072019000404627
work_keys_str_mv	AT diazflemingguillermo usingmolecularelectrostaticpotentialsandfrontierorbitalsforthesurfaceenhancedramaninterpretationoffluoxetine AT martinezortizursula usingmolecularelectrostaticpotentialsandfrontierorbitalsforthesurfaceenhancedramaninterpretationoffluoxetine AT zapataleonfreddy usingmolecularelectrostaticpotentialsandfrontierorbitalsforthesurfaceenhancedramaninterpretationoffluoxetine AT kochrainer usingmolecularelectrostaticpotentialsandfrontierorbitalsforthesurfaceenhancedramaninterpretationoffluoxetine
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USING MOLECULAR ELECTROSTATIC POTENTIALS AND FRONTIER ORBITALS FOR THE SURFACE-ENHANCED RAMAN INTERPRETATION OF FLUOXETINE

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