Figure 2
Graphical representations showing the overlays of the molecular structures obtained for the [Re(CO)3(LH(Me)NO)NCS] complex from diffraction experiments and DFT calculations. The monoclinic form is blue, the triclinic form green and the DFT-optimized structure [B3LYP/LANL2DZ,6–311 G++(d,p)] is red. |