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231224s2013 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.23370
|2 doi
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|a pubmed25n0762.xml
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|a (NLM)23824951
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|a DE-627
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|e rakwb
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|a eng
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| 100 |
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|a Yamamoto, Shigeki
|e verfasserin
|4 aut
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|a Transition polarizability model of induced resonance Raman optical activity
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|c 2013
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Completed 25.02.2014
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|a Date Revised 20.08.2013
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a Copyright © 2013 Wiley Periodicals, Inc.
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|a Induced resonance Raman optical activity (IRROA) proved to be a very sensitive method to detect molecular chirality. It is exhibited, for example, by complexes of lanthanides with chiral alcohols or ketones. So far, the phenomenon has not been understood at a quantitative level. To elucidate its mechanisms and to correctly relate the spectra to the structure, a transition polarizability model (TPM) is developed and applied to a camphor-europium complex. The model well reproduces the high ROA/Raman intensity ratio of the IRROA observed experimentally. The results additionally indicate a fundamental role of the nonchiral fod ligand in the Eu(fod)3 compound for the chirality enhancement. The TPM model thus serves as a guidance for both experimental and theoretical studies to come
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a density functional computations
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|a europium complexes
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4 |
|a induced resonance Raman optical activity
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|a light scattering
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|a Coordination Complexes
|2 NLM
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|a Europium
|2 NLM
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| 650 |
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|a 444W947O8O
|2 NLM
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| 650 |
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|a Camphor
|2 NLM
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| 650 |
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|a 76-22-2
|2 NLM
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| 700 |
1 |
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|a Bouř, Petr
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 34(2013), 25 vom: 30. Sept., Seite 2152-8
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
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| 773 |
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|g volume:34
|g year:2013
|g number:25
|g day:30
|g month:09
|g pages:2152-8
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|u http://dx.doi.org/10.1002/jcc.23370
|3 Volltext
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