Figure 4
Bar diagrams of the in-plane (a) and out-of-plane (b) macrocycles NSD deformation analyses of the compounds 1Ni-1, 1Ni-2, 2Ni, and 5Ni; analyses by the porphyrin NSD online tool (Kingsbury & Senge, 2021), based on the method of Shelnutt (Jentzen et al., 1997). Stick representations of the X-ray single-crystal structures are shown below (c through e); for 1Ni, only 1Ni-1 is shown; all H atoms attached to sp3-hybridized carbon atoms, all meso-aryl groups, as well as all disorder and solvents removed for clarity. Next to the stick structures are the in-plane skeletal plots of the porphyrin core of the compounds indicated (black trace), compared to that of a benchmark planar porphyrin [meso-tetraphenylporphyrinato]copper(II) (red trace), as well as their out-of-plane skeletal plots. |