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142 Ingo Krossing Fig. 4 Comparison of experimental and computed structure of the S82+ dication (inter- nuclear distances in ) [23] tacts at 2.85 to 3.00 (see Fig. 4) [23]. This again demonstrated the special usefulness of the B3PW91 and MPW1PW91 levels for quantum chemical in- vestigations of sulfur cations. 5.2.4 Other Snm+ Cations After it had become evident that the electronically delicate geometry opti- mization of S82+ was successfully achieved by the B3PW91 method, the hith- erto unknown dications S62+, S64+ and S102+ were also calculated (see Fig. 5, cf. experimentally found Te62+, Te64+ and Se102+) [1]. It should be noted that a D3d symmetric S62+ cation is considerably fa- vored over a C2v symmetric boat structure that was observed in several Te62+ salts [1]. The structures of the S64+ and S102+ dications are in good qualita- tive agreement with their heavier homologues and the optimized geometry Fig. 5 Fully optimized geometries and calculated partial charges of S62+, S64+, and S102+ at the B3PW91 level (distances in ) [3]PDF Image | Topics in Current Chemistry
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