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Indirect nuclear 57 Fe 13 C and 57 Fe 1 H spin–spin coupling in ferrocenes and cyclopentadienyliron complexes: measurements and DFT calculations
Author(s) -
Wrackmeyer Bernd,
Tok Oleg L.,
Koridze Avthandil A.
Publication year - 2004
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.1430
Subject(s) - chemistry , coupling constant , chemical shift , spin (aerodynamics) , isotope , analytical chemistry (journal) , carbon 13 , coupling (piping) , crystallography , nuclear physics , physics , mechanical engineering , particle physics , engineering , thermodynamics , chromatography
Several 57 Fe‐labeled ferrocene derivatives and other cyclopentadienyliron complexes were studied by 57 Fe and 13 C NMR with respect to isotope‐induced chemical shifts 1 Δ 12/13 C( 57 Fe) and the magnitude and sign of coupling constants 1 J ( 57 Fe, 13 C) and 2 J ( 57 Fe, 1 H). The geometries of the complexes were optimized by DFT methods [B3LYP/6–311+G(d,p)] and chemical shifts (GIAO) and coupling constants were calculated at the same level of theory. The trends in calculated 57 Fe nuclear shielding agree well with the experimental data and, in the case of coupling constants 1 J ( 57 Fe, 13 C) and 2 J ( 57 Fe, 1 H), both sign and magnitude are correctly reproduced. Copyright © 2004 John Wiley & Sons, Ltd.