| Abstract
| - The geometrical structures and properties of conjugated polyhelicenes and annelated fused-ring carbon heliceswith analogous frameworks were theoretically studied at the HF/6-31G* and B3LYP/6-31G* levels. Thesestudies focused on the stability of the fused-ring structures with special emphasis on the helical geometricalarrangements. To elucidate bonding patterns, the orbitals, electron density contours, and the electrostaticpotential of these helical compounds were analyzed. The structure of fused polynaphthalenes arranged in ahelical spiral can be regarded as part of a locally helical graphite lattice that is expected to give rise tospecial electronic properties along the helically layered conjugated single sheet that can be regarded as asingle extended π system but also involving local layer-to-layer π−π interactions that are typical in ordinarygraphite. This dual feature might lead to novel materials.
|
