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Solvent effects on one‐bond BLi coupling constants in boryllithium compounds
Author(s) -
Del Bene Janet E.,
Elguero José
Publication year - 2007
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1995
Subject(s) - chemistry , solvent , molecule , coupling constant , chemical shift , boron , solvent effects , ion , computational chemistry , crystallography , organic chemistry , physics , particle physics
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. BLi 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 BLi bond, with the result that 1 J (BLi) 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.