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231223s2007 xx ||||| 00| ||eng c |
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|a pubmed24n0566.xml
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|a (DE-627)NLM169819094
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|a (NLM)17450593
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|a DE-627
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|c DE-627
|e rakwb
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|a eng
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|a Zanasi, R
|e verfasserin
|4 aut
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|a Chiral discrimination via nuclear magnetic shielding polarisabilities from NMR spectroscopy
|b theoretical study of (R(a))-1,3-dimethylallene, (2R)-2-methyloxirane, and (2R)-N-methyloxaziridine
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|c 2007
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|a Text
|b txt
|2 rdacontent
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|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
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|a Band
|b nc
|2 rdacarrier
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|a Date Completed 16.10.2007
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|a Date Revised 19.07.2007
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a (c) 2007 Wiley Periodicals, Inc.
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|a Three medium-size optically active molecules have been studied to make a guess at candidates suitable for chiral discrimination in an isotropic medium via nuclear magnetic resonance spectroscopy. The criterion for experimental detection is given by the magnitude of the isotropic part of nuclear magnetic shielding polarisability tensors, related to a pseudoscalar of opposite sign for the two enantiomers. The pseudoscalar shielding polarisability at the (17)O nucleus in N-methyloxaziridine, calculated at the Hartree-Fock level, is approximately 7.8 x10(-)(17) mV(-)(1). To obtain an experimentally observable magnetic field induced at the (17)O nucleus in N-methyloxaziridine, electric fields as large as approximately 10(7) - 10(8) Vm(-)(1) should be applied to the probe. The molecular electric dipole moment induced by precession of the magnetic dipole of the (17)O nucleus in a magnetic field of 10 T is, in absolute value, approximately 8.8 x 10(-)(42) Cm. The estimated rf-voltage at a resonance circuit is approximately 10 nV. Smaller values have been estimated for N, C, and H nuclei in 1,3-dimethylallene and 2-methyloxirane
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|a Journal Article
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|a Pelloni, S
|e verfasserin
|4 aut
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|a Lazzeretti, P
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 28(2007), 13 vom: 01. Okt., Seite 2159-63
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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|g volume:28
|g year:2007
|g number:13
|g day:01
|g month:10
|g pages:2159-63
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|a GBV_ILN_350
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|a AR
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|d 28
|j 2007
|e 13
|b 01
|c 10
|h 2159-63
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