Tuning Reactivity of Platinum(II) Complexes

Structure HOMO LUMO
Pt1 (C2v)
Pt2 (C2h)
Pt3 (C2h)
Pt4 (Cs)
Figure 6.2: DFT optimised structures of the dinuclear platinum(II) complexes.
From this study the most important structural features revealed by the optimized
structures shown in Figure 6.2 and the data in Table 6.2, is that the structural geometry
of each complex depends on the angular conformation of the spacer group. For instance,
when the sp 3 hybridized S atom is incorporated between the two pyridine rings in the
Pt1 complex, it assumes a V-shaped structure, which results in a C2v point group
symmetry. In the case of Pt2 and Pt3, the pyridyl units run nearly parallel, which adopts
a slip-up structure that belongs to C2h point group symmetry. Such a structure resembles
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