The thioether-functionalized 2-azabutadiene (
iPrS)
2C=C(H)-N=CPh
2 L1 ligates to Mn(CO)
5Br to form the five-membered chelate compound
fac-MnBr(CO)
3[(
iPrS)
2C=C(H)-N=CPh
2]
MnPropBr, whose crystal structure has been determined from X-ray diffraction
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The thioether-functionalized 2-azabutadiene (
iPrS)
2C=C(H)-N=CPh
2 L1 ligates to Mn(CO)
5Br to form the five-membered chelate compound
fac-MnBr(CO)
3[(
iPrS)
2C=C(H)-N=CPh
2]
MnPropBr, whose crystal structure has been determined from X-ray diffraction data. In the crystal, different secondary intermolecular interactions, such as Br
…HC and π
…π, give rise to a supramolecular network. The electronic properties of the metal–ligand bonds in
MnPropBr are similar to those of complex
MnPhBr (with R = SPh instead of
iPrS); this also applies to a series of structurally analogous
fac-ReX(CO)
3[(RS)
2C=C(H)-N=CPh
2] (X = Cl, Br and I; R = S
iPr, SPh and S
tBu) rhenium complexes and are discussed on the basis of QT-AIM (Quantum Theory of Atoms in Molecules) calculations. New bond length/electron density relationships are proposed for the metal–halide bonds, including, for the first time, complexes of one given metal and all three corresponding halides. In order to obtain a set of coherent data, three manganese complexes that belong to the family
fac-MnX(CO)
3[N∩N] (X = Cl, Br and I; N∩N is a chelating ligand with two coordinating N atoms) were included in this study.
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