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Prediction of 89Y NMR Chemical Shifts in Organometallic Complexes with Density Functional Theory
journal contribution
posted on 2006-11-06, 00:00 authored by Rosemary E. White, Timothy P. HanusaOrganometallic and coordination compounds containing yttrium are usefully characterized with 89Y
NMR spectroscopy (I = −1/2, 100% nat. abund.). Even though the qualitative contributions of various
ligand groups to the yttrium NMR chemical shift have been known for some time, attempts to predict
the shifts quantitatively have been limited. In the present work, a variety of organoyttrium complexes
containing cyclopentadienyl, alkyl, hydride, and aryloxide ligands have been optimized with density
functional theory methods. The optimized structures were used with the gauge-including atomic orbital
(GIAO) method to calculate the corresponding 89Y NMR magnetic shielding values (σcalc); the latter
were linearly scaled to adjust the fit with observed chemical shifts. Agreement between predicted and
experimental 89Y NMR shifts is typically within ±70 ppm (∼5% of the ca. 1300 ppm shift range). 89Y
NMR calculations were used to provide supporting evidence for the existence of the bulky triallyl complex
Y[1,3-(SiMe3)2C3H3]3.
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organoyttrium complexes89 Y NMR shifts89 Y NMR Chemical Shifts89 Y NMRligand groups1300 ppm shift rangearyloxide ligandstheory methodsoptimized structures89 Y NMR spectroscopycoordination compoundsDensity Functional TheoryOrganometallicOrganometallic Complexeschemical shiftsGIAO89 Y NMR calculationsyttrium NMR chemical shift
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