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|a pubmed24n0566.xml
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|a (DE-627)NLM169755177
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|a (NLM)17443837
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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| 100 |
1 |
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|a Del Bene, Janet E
|e verfasserin
|4 aut
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| 245 |
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|a Solvent effects on one-bond B-Li coupling constants in boryllithium compounds
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| 264 |
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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 20.08.2007
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|a Date Revised 11.05.2007
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright 2007 John Wiley & Sons, Ltd.
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|a EOM-CCSD 11B-7Li coupling constants and B chemical shifts have been computed for Li-diazaborole and its complexes with one H2O or FLi molecule. B-Li coupling constants for a model compound H(2)BLi and its complexes with up to 4 H2O or FLi molecules have also been obtained in an attempt to resolve discrepancies between the computed values of these properties for isolated Li-diazaborole and experimentally determined values for boryllithium in a THF solution. The presence of solvent molecules increases the ion-pair character of the B-Li bond, with the result that 1J(B-Li) decreases systematically as the basicity and the number of solvent molecules increases. In the presence of even a single solvent molecule, the boron chemical shift for Li-diazaborole increases, and approaches the experimental value. The computed results emphasize the role of the solvent in determining these NMR properties
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|a Journal Article
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|a Elguero, José
|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 45(2007), 6 vom: 15. Juni, Seite 484-7
|w (DE-627)NLM098179667
|x 1097-458X
|7 nnns
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| 773 |
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|g volume:45
|g year:2007
|g number:6
|g day:15
|g month:06
|g pages:484-7
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|a GBV_ILN_350
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|a AR
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|d 45
|j 2007
|e 6
|b 15
|c 06
|h 484-7
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