The crystal and molecular structure of 2,7-di-tert-butyl-4,5,9,10-tetraphenylbenzo[1,2:4,5]dicyclobutadiene: an exceptionally long C-C aromatic bond.
; Benet-Buchholz, Jordi; Stanger, Amnon; Tanaka, Koichi; Toda, Fumio
Chemical Communications (Cambridge), Heft 4, S. 319 - 320
The X-ray detd. structure of the title compd. I is reported; it was found that the annelated bonds are the longest obsd. in a benzene deriv. [1.540(5) .ANG.]; ab initio calcns. (at the B3LYP/6-31G* and MP2/6-31G* levels of theory) were used in order to understand the electronic and structural properties of the compd.