view article
Figure 2
Source Function analysis of electron-delocalization effects in an unsaturated six-membered ring system with increasing π-electron conjugation. From left to right, SF% data for cyclohexene, 1,3-cyclohexadiene and benzene. The reference point is (top) at the b.c.p. of the shortest CC bond and (bottom) at points located ± 1 a.u. above the molecular plane and displaced along the b.c.p. major axis direction. SF% contributions for the next-neighbors, nn, and the farthest C atoms (denoted as `others', ot) are given numerically and displayed as spheres whose volume is proportional to the contribution magnitude (blue, positive; yellow, negative). The sum of SF% contributions from the two bonded atoms, ba, whose relevant b.c.p. is taken as the reference point, is also numerically reported (adapted from Fig. 1[link] and Scheme 1, from Monza et al., 2011BB37 with permission; Copyright 2011, American Chemical Society).

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 72| Part 2| April 2016| Pages 180-193
doi:10.1107/S2052520616003450
Follow Acta Cryst. B
Sign up for e-alerts
E-alerts
Follow Acta Cryst. on Twitter
Twitter
Follow us on facebook
Facebook
Sign up for RSS feeds
RSS