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Solvent effects on one-bond BLi coupling constants in boryllithium compounds

✍ Scribed by Janet E. Del Bene; José Elguero

Book ID
102526704
Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
204 KB
Volume
45
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

EOM‐CCSD ^11^B^7^Li coupling constants and B chemical shifts have been computed for Li‐diazaborole and its complexes with one H~2~O or FLi molecule. BLi coupling constants for a model compound H~2~BLi and its complexes with up to 4 H~2~O 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 ^1^J(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. Copyright © 2007 John Wiley & Sons, Ltd.

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