A novel tricarbonyl rhenium complex of 2,6-bis(pyrazo-1-yl)-pyridine-X-ray structure, spectroscopic characterization and DFT calculations

作者：Machura B^*; Penczek R; Kruszynski R

来源：Polyhedron, 2007, 26(12): 2470-2476.

DOI：10.1016/j.poly.2006.12.018

• rhenium carbonyl complexes
• X-ray structure
• UV-Vis spectra
• DFT calculations

The reaction of Re(CO)(5)Cl with 2,6-bis(pyrazo-1-yl)-pyridine (bpzpy) has been examined and a novel Re(CO)(3)(+) tricarbonyl -fac-[Re(CO)(3)(bpzpy)CI] - has been obtained. The compound has been studied by IR, UV-Vis spectroscopy and X-ray crystallography. The molecular orbital diagram of the tricarbonyl has been calculated with the density functional theory (DFT) method. The spin-allowed singlet-singlet electronic transitions of [Re(CO)(3)(bpzpy)Cl] have been calculated with the time-dependent DFT method, and the UV-Vis spectrum of the title compound has been discussed on this basis.

• 出版日期2007-7-23