Testing the PCP-rule |
| |
| Authors: | Jelena ?ur?evi? Slavko Radenkovi? Ivan Gutman Svetlana Markovi? |
| |
| Affiliation: | (1) Faculty of Science, University of Kragujevac, P.O. Box 60, 34000 Kragujevac, Serbia; |
| |
| Abstract: | Abstract According to the recently discovered phenylcyclopentadienyl (PCP) rule, the intensity of cyclic conjugation in the five-membered ring of acenaphthylene and fluoranthene-type polycyclic conjugated hydrocarbons increases with the number of PCP fragments present in the molecule. We now tested this rule by DFT calculations at the B3LYP/6-31G(d) level of theory and confirmed its validity. |
| |
| Keywords: | |
| 本文献已被 SpringerLink 等数据库收录！ |
|
