Trimethyl and diethylphenylphosphine complexes of rhenium(I, III, IV, V) and their reactions. X-ray crystal structures of a bis(η5-cyclopentadienyl)-ethane-bridged dirhenium(I) complex obtained from phenylacetylene, tetrakis-(diethylphenylphosphine) (dinitrogen) hydridorhenium (I), tetrakis(trimethyl-phosphine) (η2-dimethylphosphinomethyl) rhenium(I) and tetrakis(trimethylphosphine) (iodo)methyl rhenium(III) iodide-tetramethylphosphonium iodide

Estimating the Wavenumber of Terminal Metal-Hydride Stretching Vibrations of Octahedral d6 Transition Metal Complexes

“…Similarly, a vibration at 2035 cm –1 was assigned to the complex IrH 2 (SiClPh 2 )­{xant­(P i Pr 2 ) 2 } thought to have trans hydrides, but if this were the case, a band at ν IrH calc 1840 cm –1 would be expected. The weak band of ReH­(PMe 3 ) 5 at 1940 cm –1 is unlikely to be ν ReH , which is expected on the basis of eq to be 1770 cm –1 . The reported band is likely to be due to the ν NN of the impurity trans- ReH­(N 2 )­(PMe 3 ) 4 considering that trans- ReH­(N 2 )­(PEt 2 Ph) 4 has ν NN 1945 cm –1 .…”

“…The weak band of ReH­(PMe 3 ) 5 at 1940 cm –1 is unlikely to be ν ReH , which is expected on the basis of eq to be 1770 cm –1 . The reported band is likely to be due to the ν NN of the impurity trans- ReH­(N 2 )­(PMe 3 ) 4 considering that trans- ReH­(N 2 )­(PEt 2 Ph) 4 has ν NN 1945 cm –1 . Computational chemistry and DFT methods in particular also allow the calculation of vibrational spectra.…”

“…The reported band is likely to be due to the ν NN of the impurity trans-ReH(N 2 )(PMe 3 ) 4 considering that trans-ReH(N 2 )-(PEt 2 Ph) 4 has ν NN 1945 cm −1 . 250 Computational chemistry and DFT methods in particular also allow the calculation of vibrational spectra. We used DFT (Gaussian09, 251 PBEBPE-D3/6-31++G** on all atoms except Re, SDD on Re) and obtained 1778 cm −1 for ν ReH of ReH(PMe 3 ) 5 , showing that eq 1 provides a reasonable value.…”