Synthesis,crystal,molecular and electronic structure of rhenium nitrosyl with pyrazole in the coordination sphere

摘要

The reaction of [ReBr_3(NO)(PPh_3)_2] complex with pyrazole (pzH) has been examined and a new rhenium nitrosyl -[ReBr_3(NO)(PPh_3)(pzH)] - has been obtained.The X-ray structure of the [ReBr_3(NO)(PPh_3)(pzH)] complex has been determined and its electronic structure has been calculated with the density functional theory (DFT) method with the use of B3LYP functional.Additional information about binding in the [ReBr_3(NO)(PPh_3)(pzH)] complex has been obtained by NBO analysis.The time-dependent DFT method (TDDFT) has been used for calculations of spin-allowed doublet-doublet electronic transitions of [ReBr_3(NO)(PPh_3)(pzH)],and on this basis the UV-Vis spectrum has been discussed.