Royal Society of Chemistry
The isolation and X-ray crystal structure determination of octamethoxydibenzochrysene (3) cation radical together with DFT calculations allow us to delineate evidence that the complex structural changes (i.e. elongation and shortening of various bonds) in a polyaromatic hydrocarbon can be predicted based on the positioning of the largest bonding and antibonding character of the HOMO.
Navale, Tushar; Zhai, Linyi; Lindeman, Sergey V.; and Rathore, Rajendra, "Octamethoxydibenzochrysene: Isolation and X-ray Crystallographic Characterization of a Twisted Polyaromatic Cation Radical" (2009). Chemistry Faculty Research and Publications. 613.