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• W2048082680 abstract "The nuclear shielding of 99Ru in several complexes has been investigated computationally by DFT methods with effective core potential and all-electron basis sets. Shieldings calculated with ECP bases correlate very satisfactorily with available experimental data, although they are ca. one order of magnitude lower than the experimental values. The influence of molecular geometry (semiempirical vs. DFT) on the nuclear shielding is also examined and discussed, particularly in the case of species containing Ru−S bonds {[RuCl2(DMSO)4] and α-[PW11RuO39(DMSO)]5−}. It is shown that such calculations may help the assignment of signals in 99Ru NMR spectra of mono- and polynuclear complexes. (© Wiley-VCH Verlag GmbH, 69451 Weinheim, Germany, 2002)" @default.
• W2048082680 created "2016-06-24" @default.
• W2048082680 creator A5012522215 @default.
• W2048082680 creator A5067392756 @default.
• W2048082680 date "2002-06-01" @default.
• W2048082680 modified "2023-09-23" @default.
• W2048082680 title "DFT Calculations of99Ru Chemical Shifts with All-Electron and Effective Core Potential Basis Sets" @default.
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• W2048082680 doi "https://doi.org/10.1002/1099-0682(200206)2002:6<1475::aid-ejic1475>3.0.co;2-j" @default.
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