About: Theoretical Modeling of the Surface-Enhanced Raman Optical Activity

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Surface-enhanced Raman optical activity (SEROA) is a new technique combining the sensitivity of the surface-enhanced Raman scattering (SERS) with the detailed information about molecular structure provided by the chiral spectroscopies. So far, experimental SEROA spectra have been reported in several studies, but the interpretation and theoretical background are rather limited. In this work, general expressions for the electromagnetic contribution to SEROA are derived using the matrix polarization theory and used to investigate the enhancement in model systems. The results not only reveal a strong dependence of the enhancement on the distance between the molecule and a metal part but also the dependence of the ratio of ROA and Raman intensities (circular intensity difference, CID) on the distance and rotational averaging. For a ribose model, an optimal molecule-colloid distance was predicted which provided the highest CIDs. However, the CID maximum disappeared after a rotational averaging. For cysteine zwitterion, the simulated SEROA and SERS spectra provided a qualitative agreement with previous experiments. Surface-enhanced Raman optical activity (SEROA) is a new technique combining the sensitivity of the surface-enhanced Raman scattering (SERS) with the detailed information about molecular structure provided by the chiral spectroscopies. So far, experimental SEROA spectra have been reported in several studies, but the interpretation and theoretical background are rather limited. In this work, general expressions for the electromagnetic contribution to SEROA are derived using the matrix polarization theory and used to investigate the enhancement in model systems. The results not only reveal a strong dependence of the enhancement on the distance between the molecule and a metal part but also the dependence of the ratio of ROA and Raman intensities (circular intensity difference, CID) on the distance and rotational averaging. For a ribose model, an optimal molecule-colloid distance was predicted which provided the highest CIDs. However, the CID maximum disappeared after a rotational averaging. For cysteine zwitterion, the simulated SEROA and SERS spectra provided a qualitative agreement with previous experiments. (en)
Title	Theoretical Modeling of the Surface-Enhanced Raman Optical Activity Theoretical Modeling of the Surface-Enhanced Raman Optical Activity (en)
skos:prefLabel	Theoretical Modeling of the Surface-Enhanced Raman Optical Activity Theoretical Modeling of the Surface-Enhanced Raman Optical Activity (en)
skos:notation	RIV/61388963:_____/12:00377594!RIV13-AV0-61388963
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GAP208/11/0105), P(LH11033), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika	5
http://linked.open...vai/riv/dodaniDat	2013
http://linked.open...aciTvurceVysledku	Novák, Vít Bouř, Petr Šebestík, Jaroslav
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	174202
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/12:00377594
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	vibrational spectroscopy; absolute-configuration; silver electrode; spectra; scattering; pyridine (en)
http://linked.open.../riv/klicoveSlovo	absolute-configuration silver electrode scattering vibrational spectroscopy spectra pyridine
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[B9EC5C4D6625]
http://linked.open...i/riv/nazevZdroje	Journal of Chemical Theory and Computation
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Expanding the Optical Activity Method to the Realm of Biomolecules Development of spectroscopic methods for structural studies of biomolecules
http://linked.open...UplatneniVysledku	2012
http://linked.open...v/svazekPeriodika	8
http://linked.open...iv/tvurceVysledku	Bouř, Petr Novák, Vít Šebestík, Jaroslav
http://linked.open...ain/vavai/riv/wos	000303628400021
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství
issn	1549-9618
number of pages	7 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/ct300150g

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