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DFT Calculations of 99 Ru Chemical Shifts with All‐Electron and Effective Core Potential Basis Sets
Author(s) -
Bagno Alessandro,
Bonchio Marcella
Publication year - 2002
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/1099-0682(200206)2002:6<1475::aid-ejic1475>3.0.co;2-j
Subject(s) - chemistry , electromagnetic shielding , computational chemistry , chemical shift , basis (linear algebra) , electron , core (optical fiber) , shielding effect , core electron , molecular physics , organic chemistry , nuclear physics , quantum mechanics , geometry , physics , mathematics , materials science , layer (electronics) , composite material
The nuclear shielding of 99 Ru 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 {[RuCl 2 (DMSO) 4 ] and α‐[PW 11 RuO 39 (DMSO)] 5− }. It is shown that such calculations may help the assignment of signals in 99 Ru NMR spectra of mono‐ and polynuclear complexes. (© Wiley‐VCH Verlag GmbH, 69451 Weinheim, Germany, 2002)