Thermal and solvent effects on⁵⁷Fe NMR chemical shifts

Modeling of Heavy‐Atom–Ligand NMR Spin–Spin Coupling in Solution: Molecular Dynamics Study and Natural Bond Orbital Analysis of HgC Coupling Constants

“…More generally, with the calculations we would like to demonstrate the great promise that molecular dynamics hold for the theoretical prediction of NMR J couplings in solution, even for such "relativistic" atoms as mercury, similar to the utility of MD that has been demonstrated for the description of chemical shifts in 3d and 4d metal complexes [23,[32][33][34][35][36][37] and chemical shifts of metals such as Pt. [38,39] Moreover, the combination of MD with the localized orbital J coupling analysis features demonstrates that, despite the large amount of information that is created during an MD simulation, it is still possible to extract chemically intuitive information directly from within the ab initio protocol.…”

Aqueous solutions: state of the art in ab initio molecular dynamics

“…In addition, in a number of these works, AIMD simulations have been combined with an ab initio evaluation of the NMR parameters of the studied solutes to allow for a direct comparison with experimental measurements. For example, in the case of iron cyanide complexes, a large geometry dependence of the 57 Fe chemical shift has been proposed from AIMD [158,159]. In this context, Bühl and co-workers [158,159] proposed unusual temperature dependencies or isotope effects for the 57 Fe chemical shift of these complexes.…”

“…For example, in the case of iron cyanide complexes, a large geometry dependence of the 57 Fe chemical shift has been proposed from AIMD [158,159]. In this context, Bühl and co-workers [158,159] proposed unusual temperature dependencies or isotope effects for the 57 Fe chemical shift of these complexes. Although not directly verified experimentally, measurements on ferrocene seem to support their hypothesis [167].…”

“…In particular, these studies include a large variety of metallic oxides and complexes where the properties of the system strongly depend on both the pH and the concentration of the metallic species [154][155][156][157][158][159][160][161][162][163][164][165][166]. For example, in the case of molybdenum, these studies have unravelled the influence of pH on species such as MoO 2 (OH) 2 [161].…”

NMR, ESR, NQR and IR Studies of Paramagnetic Macrocyclic Complexes of 1st Transition Series Metal Ions Exhibiting MLCT Phenomenon: A DFT Application. Part: III. Tris (2, 2- bipyridine) Complexes

“…Accurate computations of their NMR, ESR and NQR (14)(15)(16)(17) parameters had become possible by DFT only recently (18)(19)(20).…”