Reactivity of [ReOX3(PPh3)2] complexes towards 1,4-diaminobenzene: X-ray structure and DFT calculations of the [Re(4-NC6H4NH2)Cl3(PPh3)2] · PPh3 complex

The reaction of [ReOX3(PPh3)2] (X = Cl and Br) complexes with 1,4-diamnobenzene has been examined and novel imido rhenium complexes - [Re(4-NC6H4NH2)X3(PPh3)2] - have been obtained. The crystal and molecular structure of [Re(4-NC6H4NH2)Cl3(PPh3)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 binding in the [Re(4-NC6H4NH2)Cl3(PPh3)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-NC6H4NH2)Cl3(PPh3)2], and on this basis the UV-Vis spectrum has been interpreted.