1.
Proc Natl Acad Sci U S A
; 81(8): 2589-91, 1984 Apr.
Artigo
em Inglês
| MEDLINE
| ID: mdl-16593458
RESUMO
The nature of the interaction between decks of a pentalene dimer and an s-indacene dimer has been studied by semi-empirical MNDO/1 and MINDO/3 calculations for distances between decks of from 5 A to 2 A. In contradiction to qualitative predictions from a frontier orbital analysis, it is found that the 4n-4n pi-electron interaction between decks for such dimers is destabilizing for distances exceeding about 2.5 A.