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(CH(3))(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.
Fowler
Joseph E.
JE
Department of Chemistry, University of California, Berkeley, California 94720.
Schaefer III
Henry F.
HF
Raymond
Kenneth N.
KN