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Buhl M, Gaemers S, Elsevier CJ. Density-functional computation of 99Ru NMR parameters. Chemistry. 2000;6(17):3272-80
Buhl, M., Gaemers, S., & Elsevier, C. J. (2000). Density-functional computation of 99Ru NMR parameters. Chemistry (Weinheim an der Bergstrasse, Germany), 6(17), 3272-80.
Buhl, et al. "Density-functional computation of 99Ru NMR parameters." Chemistry (Weinheim an der Bergstrasse, Germany) vol. 6,17 (2000): 3272-80.
Buhl M, Gaemers S, Elsevier CJ. Density-functional computation of 99Ru NMR parameters. Chemistry. 2000 Sep 01;6(17):3272-80. PMID: 11003005.
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Chemistry. 2000 Sep 01;6(17):3272-80.

Density-functional computation of 99Ru NMR parameters.

Chemistry (Weinheim an der Bergstrasse, Germany)

Buhl, Gaemers, Elsevier

Affiliations

  1. Organisch-chemisches Institut, Universitat Zurich, Switzerland. [email protected]

PMID: 11003005

Abstract

Gradient-corrected and hybrid variants of density-functional theory are used to compute the geometries and 99Ru chemical shifts of RuO4, [RuCp2], [K4Ru(CN)6], [Ru3(CO)12], [Ru(CO)3X3]- (X=Cl, I), [Ru(CO)2Cl4]2-, [Ru(bipy)3]2+, and [Ru(CO)2(iPr-DAB)(X)(Y)] [XY= Cl2, I2, MeCl, MeI, or (SnMe3)2]. For this set of compounds, substituent effects on delta(99Ru) are somewhat underestimated with the BPW91 pure density functional but are described well by the B3LYP hybrid functional, which can also be used to reproduce empirical trends in electric field gradients (EFGs) at the Ru nucleus qualitatively. In the [Ru(CO)2(iPr-DAB)XY] series, trends in the computed EFGs parallel those in the observed 99Ru NMR linewidths, in accordance with the quadrupolar relaxation mechanism expected for this nucleus. For this series of compounds, the use of X-ray-derived geometries affords a worse correlation between calculated EFGs and experimental linewidths than does the use of optimized geometries.

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