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231224s2015 xx |||||o 00| ||eng c |
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|a 10.1002/mrc.4139
|2 doi
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|a pubmed25n0805.xml
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|a eng
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|a Rusakov, Yury Yu
|e verfasserin
|4 aut
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|a Stereochemical behavior of geminal and vicinal 77Se-13C spin-spin coupling constants studied at the SOPPA(CC2) level taking into account relativistic corrections
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|c 2015
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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
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|2 rdacarrier
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|a Date Completed 21.05.2015
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|a Date Revised 23.01.2015
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 2014 John Wiley & Sons, Ltd.
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|a A systematic theoretical study of geminal and vicinal (77)Se-(13)C spin-spin coupling constants in the series of the open-chain selenides and selenium-containing heterocycles revealed that relativistic effects play an essential role in the selenium-carbon coupling mechanism, especially when the coupling pathway includes a triple bond, contributing to about 10-15% of their total values and noticeably improving the agreement of the calculated couplings with experiment. Both geminal and vicinal (77)Se-(13)C spin-spin coupling constants show marked stereochemical behavior as documented by their calculated dihedral angle dependence that could be used as a practical guide in stereochemical studies of organoselenium compounds
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|a Journal Article
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|a 77Se NMR
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| 650 |
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4 |
|a 77Se-13C spin-spin coupling constants
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| 650 |
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4 |
|a SOPPA(CC2)
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| 650 |
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|a open-chain selenides
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| 650 |
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4 |
|a relativistic effects
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| 650 |
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|a selenium-containing heterocycles
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| 700 |
1 |
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|a Krivdin, Leonid B
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Magnetic resonance in chemistry : MRC
|d 1985
|g 53(2015), 2 vom: 01. Feb., Seite 93-8
|w (DE-627)NLM098179667
|x 1097-458X
|7 nnns
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| 773 |
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|g volume:53
|g year:2015
|g number:2
|g day:01
|g month:02
|g pages:93-8
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|u http://dx.doi.org/10.1002/mrc.4139
|3 Volltext
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