Oxorhenium(V) complexes with 2-(1-H-pyrazol-3-yl)phenolato ligand. X-ray structures of [ReOCl 2(C 9H 7N 2O)(PPh 3)] · MeCN and [ReOX 2(C 9H 7N 2O)(AsPh 3)] · MeCN (X = Cl, Br) complexes. DFT and TD-DFT calculations for [ReOCl 2(C 9H 7N 2O)(PPh 3)

Abstract

Novel [ReOX 2(C 9H 7N 2O)(EPh 3)] complexes (X = Cl, Br; E = As, P; C 9H 7N 2O = 2-(1-H-pyrazol-3-yl)phenolato ion) have been prepared by treatment of [ReOX 3(EPh 3) 2] with 2-(1-H-pyrazol-3-yl)phenol in acetone at room temperature. All the complexes were characterised by IR, UV–Vis spectroscopy and elemental analysis. The crystal and molecular structures have been determined for [ReOCl 2(C 9H 7N 2O)(PPh 3)] · MeCN ( 1 · MeCN), [ReOCl 2(C 9H 7N 2O)(AsPh 3)] · MeCN ( 3 · MeCN) and [ReOBr 2(C 9H 7N 2O)(AsPh 3)] · MeCN ( 4 · MeCN) complexes. The electronic structure of 1 has been calculated with the density functional theory (DFT) method, and TD-DFT/PCM calculations have been employed to produce a hundred of singlet excited-states starting from the ground-state geometry optimized in the gas phase.