The quantum chemical calculations of induced electric currents in (μ-H)2Fe3(μ3-Q)(CO)9 complexes, where Q = S, Se, Te, are carried out. It is demonstrated that the appearance of anomalous 1Н NMR chemical shifts on bridging hydrogen atoms is, first of all, due to the effect of induced currents on iron atoms.
- Н NMR chemical shifts
- density functional theory
- induced currents
- trinuclear iron cluster compounds
- H-1 NMR chemical shifts