The synthesis, spectroscopic characterisation, crystal and molecular structure of the [ReCl3(NO)(OPPh3)(pyz)] complex. DFT calculations for [ReCl3(NO)(OPPh3)(pyz)] and [ReCl3(NO)(OPPh3)(PPh3)]

The [ReCl3(NO)(OPPh3)(pyz)] (1) complex has been obtained by two different routes, and characterised by IR, UV-Vis and magnetic measurements. Its crystal and molecular structure has been determined. Theoretical studies of [ReCl3(NO)(OPPh3)(pyz)] and the related complex [ReCl3(NO)(OPPh3)(PPh3)] (2) have been performed by the DFT method with the aim to investigate their molecular and electronic structures, spectral properties and bonding.