Table 1 Comparison of the calculated geometries of Zn[(C₆H₅)₂PSSe]₂ and Zn[(ⁱPr)₂PSSe]₂ precursor at the M06/LACVP* level of theory (bond lengths in angstroms and bond angles in degrees)

P₁–S₁

2.13^a

S₁–P₁–Se₁

97.97^a

P₁–Se₁

2.24^a

S₂–Zn–Se₂

87.46^a

S₂–P₂

2.14^a

Se₁–Zn–S₁

87.85^a

Se₂–P₂

2.24^a

S₁–Zn–S₂

52.56^a

Zn–S₂

2.20^a

Se₁–Zn–Se₂

150.06^a

Zn–Se₁

2.54^a

S₁–Zn–Se₂

120.53^a

S₁–Zn

2.20^a

Se₁–Zn–S₂

120.02^a

Se₂–Zn

2.55^a

Se₂–P₂–S₂

97.44^a