Reactivity of [ReOX 3(PPh 3) 2] complexes towards 1,4-diaminobenzene: X-ray structure and DFT calculations of the [Re(4-NC 6H 4NH 2)Cl 3(PPh 3) 2] · PPh 3 complex

Abstract

The reaction of [ReOX 3(PPh 3) 2] (X = Cl and Br) complexes with 1,4-diamnobenzene has been examined and novel imido rhenium complexes – [Re(4-NC 6H 4NH 2)X 3(PPh 3) 2] – have been obtained. The crystal and molecular structure of [Re(4-NC 6H 4NH 2)Cl 3(PPh 3) 2] has been determined, and its molecular diagram has been calculated with the density functional theory (DFT) with the use of the B3LYP functional. Additional information about the binding in the [Re(4-NC 6H 4NH 2)Cl 3(PPh 3) 2] complex has been obtained by NBO analysis. The time-dependent DFT method (TDDFT) has been used for calculations of spin-allowed singlet–singlet electronic transitions of [Re(4-NC 6H 4NH 2)Cl 3(PPh 3) 2], and on this basis the UV–Vis spectrum has been interpreted.