Inorganic Chemistry, Vol.35, No.2, 279-281, 1996
The S-6 Point Group Conformers of the Hexamethylchalcogens - Me(6)S, Me(6)Se, Me(6)Te
The synthesis of Me(6)Te in 1990 stimulated the exploration of hexamethylchalcogen potential energy surfaces. This earlier ab initio work focused only on the D-3 conformers, but it has been noted that the pseudooctahedral X(CH3)(6) compounds show either D-3 or S-6 symmetry. Here are reported the results of an ab initio molecular orbital study of the hexamethylchalcogens confined to S-6 symmetry. Stationary points were found for each of the three hexamethylchalcogens studied and were shown to be minima for the two larger hexamethylchalcogens. Each of the S-6 stationary points found was energetically higher lying than the earlier reported D-3 counterpart. These energy differences are discussed in terms of nuclear repulsion and molecular orbital bonding considerations.
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