| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5386738 | Chemical Physics Letters | 2009 | 4 Pages |
Abstract
Recent studies of the Ï-electron properties of acenaphthylene, fluoranthene, and their congeners showed that the presence of phenyl-cyclopentadienyl (PCP) fragments amplifies the intensity of cyclic conjugation in the five-membered ring of the respective molecules. We now show that there exists a reasonably good correlation between two quantum mechanical measures of cyclic conjugation in the five-membered rings (the energy effect and the Ï-electron energy content) and the number of six-membered rings in PCP-constellations. We also offer a mathematical explanation of the PCP effect.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Slavko RadenkoviÄ, Jelena ÄurÄeviÄ, Ivan Gutman,