{X,Y}-Cyclacene Graphs with Next Nearest Neighbor Interactions

ABSTRACT

Eigensolutions of {X( = C,B,N),Y( = C,B,N)}-cyclacene graphs with next nearest neighbor (nnn) interactions have been obtained in analytical forms by adapting n-fold rotational symmetry followed by two-fold rotational symmetry (or a plane of symmetry). Expressions of eigensolution indicate the subspectral relationship among such cyclacenes with an even number of hexagonal rings e.g., eigenvalues of {X,Y}-di-cyclacene are found in the eigenspectra of all such even cyclacenes. Total π-electron energies and highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO–LUMO) gaps are calculated using the analytical expressions obtained and are found to vary negligibly with the variation of nnn interactions in such cyclacenes. Total π-electron energy is found to increase due to increase in restriction intensity of nnn interactions, whereas the HOMO–LUMO gap of polyacenecs having the even number of hexagonal rings and with one electron at each site (atom) decreases with increase in the restriction intensity since such systems contain degenerate half-filled HOMO (bonding or nonbonding) that are much more vulnerable for perturbations imposed through nnn interactions.

KEYWORDS:

• Cyclacene graphs
• eigensolutions
• next nearest neighbor (nnn) interactions
• total π-electron energy and HOMO–LUMO gap

Acknowledgment

The authors are thankful to the reviewers for their valuable comments that improved the article.