Abstract

We present a theoretical study of the ¹H NMR chemical shifts in low valent transition metal hydrides based on density functional theory and gauge-including atomic orbitals (DFT-GIAO). Calculations have been carried out on the representative hydrides HM(CO)₅ (Mn= Mn, Tc, Re), H₂Fe(CO)₄, HCo(CO)₄, [HCr(CO)₅]^-, and [HCr₂(CO)₁₀]^- . In general, the calculated chemical shifts are in good agreement with the available experimental data. The paramagnetic and diamagnetic contributions to the 1H chemical shielding have been analyze in detail. Our calculations show that the paramagnetic current localized in the adjacent metal fragment, ML_n, is responsible for the negative hydridic shift observed in transition metal hydrides H-ML_n.

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