Polysulfite, a hypothetical allotrope of sulfur dioxide? A molecular and periodic quantum investigation of covalent oligomeric and one-dimensional XO2-based compounds (X = S, Se)†
Abstract
Covalent oligomeric and polymeric phases of SeO2 and SO2 have been investigated at high levels of density functional calculations on molecular and periodic models. Polysulfite [–S(O)O–]x, a one-dimensional allotropic form of SO2, is calculated to be energetically less stable than free molecular
O)O–]x chains, is more stable than the molecular species SeO2 by 20 kcal mol−1. Substituting sulfur for selenium in the one-dimensional [–Se(
O)O–]x structure containing sp3