NMR spectroscopy of paramagnetic complexes. Part 36—^2/1H NMR of paramagnetic metallocenes: Primary and secondary isotope effects and signal narrowing

Similar ligand–metal bonding for transition metals and actinides? 5f1 U(C7H7)2−versus 3dn metallocenes

“…5 clearly show the large radial extension for vanadium. The signs of the ligand spin densities at the atomic nuclei are in line with the observed NMR shifts 39 , 100 , 103 and reproduced in NMR calculations. 42 , 50 , 52 The arene π orbital contributions to the carbon HyFCCs were quite small.…”

“…These findings are in agreement with old derivations, 36 , 37 , 93 , 96 more recent calculations, 42 , 50 , 51 and experimental NMR data. 36 , 100 – 103 …”

Density functional calculations of NMR shielding tensors for paramagnetic systems with arbitrary spin multiplicity: Validation on 3d metallocenes

“…We do therefore account approximately for contributions arising from zero-field splitting in high-spin systems. [31][32][33][34][35][36][37][38][39][40] In some cases even 13 C shift tensor information is obtainable from solid-state experiments. Paramagnetic metallocene complexes are of interest in molecular magnetism 30 and have been studied already in depth by NMR spectroscopy.…”

Density-functional calculations of relativistic spin-orbit effects on nuclear magnetic shielding in paramagnetic molecules

“…4 and 9 as well as two different-eclipsed and staggered-geometries of group-9 metallocenes: cobaltocene, [10][11][12][13][14] rhodocene, and iridocene. 4 and 9 as well as two different-eclipsed and staggered-geometries of group-9 metallocenes: cobaltocene, [10][11][12][13][14] rhodocene, and iridocene.…”