Geometry of the molecules we used in our calculations. 1, 6-heptadiene, 1, 8-nonadiene, and 1, 4-diallyl butane radical monocations from left to right. In the first two molecules, coordinates of the three highlighted atoms have been set to xy plane, while the coordinates of the central carbon have been set to origin. For 1, 4-diallyl butane, the origin has been set in the middle of the bond between the two central carbon atoms.
Rahimi and Nejad Nanoscale Research Letters 2012 7:274 doi:10.1186/1556-276X-7-274