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dc.creatorDíaz Fleming, Guillermo
dc.creatorMartínez Ortiz, Úrsula
dc.creatorZapata León, Freddy
dc.creatorKoch, Rainer
dc.date2019-12-17
dc.date.accessioned2020-01-06T20:13:36Z
dc.date.available2020-01-06T20:13:36Z
dc.identifierhttp://www.jcchems.com/index.php/JCCHEMS/article/view/1334
dc.identifier.urihttps://revistaschilenas.uchile.cl/handle/2250/122371
dc.descriptionRaman 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.  en-US
dc.formatapplication/pdf
dc.languageeng
dc.publisherSociedad Chilena de Químicaen-US
dc.relationhttp://www.jcchems.com/index.php/JCCHEMS/article/view/1334/352
dc.rightsCopyright (c) 2019 Journal of the Chilean Chemical Societyen-US
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/4.0en-US
dc.sourceJournal of the Chilean Chemical Society; Vol 64 No 4 (2019): Journal of the Chilean Chemical Society; 4627-4632en-US
dc.source0717-9707
dc.source0717-9324
dc.subjectRamanen-US
dc.titleUSING MOLECULAR ELECTROSTATIC POTENTIALS AND FRONTIER ORBITALS FOR THE SURFACE-ENHANCED RAMAN INTERPRETATION OF FLUOXETINEen-US
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:eu-repo/semantics/publishedVersion


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