Relationship between resonance energy per pi-electron and carcinogenicity in arenes.
The resonance energy per pi-electron of various arenes was calculated using Aihara's TRE theory. There seemed to be a correlation between the resonance energy volume per pi-electron of the cation species (lacking a carbon atom) with the highest approximate superdelocalizability (Sr'(E)) from the parent skeleton and carcinogenicity, i.e. the induction of cancer by arenes (three-ring, four-ring, five-ring, six-ring and seven-ring) seems to be dependent on the resonance energy per pi-electron in they contain).
Kurihara
T
T
Department of Chemistry, Faculty of Science, Josai University, Saitama, Japan.
Motohashi
N
N
Shimizu
A
A
Pang
G L
GL
Molnár
J
J
D002273:Carcinogens / Q000737:chemistry*; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D011084:Polycyclic Aromatic Hydrocarbons / Q000737:chemistry*; D013329:Structure-Activity Relationship
D002273:Carcinogens; D011084:Polycyclic Aromatic Hydrocarbons