Standard mark table and standard USCI-CF table of the point group D6h. Unification of candidates derived from different D6h-skeletons

Combined-permutation representations (CPRs) for characterizing -skeletons (a benzene skeleton, a Haworth-projected skeleton, a superphane skeleton, and a coronene skeleton) are constructed by starting from respective sets of generators, where the permutation of each generator is combined with a mirror-permutation of 2-cycle to treat both achiral and chiral substituents under the GAP system. Thereby, the CPR of degree 8 (= 6 + 2) for the benzene skeleton, the CPR of degree 14 (= 12 + 2) for the Haworth-projected skeleton, the CPR of degree 14 (= 12 + 2) for the superphane skeleton, the CPR of degree 14 (= 12 + 2) for the coronene skeleton are generated to give primary mark tables (tables of marks) based on these CPRs. These primary mark tables generated by the GAP system are different in the sequence of subgroups from each other, although they stem from the same point group . They are unified into a single standard mark table by means of a newly-devised GAP function MarkTableforUSCI. Moreover, another newly-devised GAP function constructUSCITable is employed to construct a standard USCI-CF (unit-subduced-cycle-index-with-chirality-fittingness) table concordantly. After a set of PCI-CFs (partial cycle indices with chirality fittingness) is calculated for each skeleton, symmetry-itemized combinatorial enumeration is conducted by means of the PCI method of Fujita’s USCI approach (S. Fujita, Symmetry and Combinatorial Enumeration in Chemistry, Springer-Verlag, Berlin-Heidelberg, 1991).

The Fujita combinatorial enumeration for the non-rigid group of 2,4-dimethylbenzene

Using non-rigid group theory, it was previously shown that the full non-rigid group of 2,4-dimethylbenzene is an ummatured and isomorphic to the group C2?(C3wrC2) of order 36, where Cn is the cyclic group of order n, the symbols ? and wr stand for the direct and wreath products, respectively. Herein, it is first shown that this group has 12 dominant classes. Then, the Markaracter Table, the Table of all integer-valued characters and the unit subduced cycle index (USCI) Table of the full non-rigid group of 2,4-dimethylbenzene are successfully derived for the first time.