Theoretical studies on the conformation of large carbocyclic rings. I. 5,6,11,12,17,18-Hexahydrotribenzo[a,e,i]cyclododecane (1,2;5,6;9,10-tribenzododeca-1,5,8-triene)
Tribenzododecatriene is a simple and symmetric molecule that constitutes an excellent model for comparing structural properties both measured and computed. B3LYP/6-311++G(d,p) calculations perfectly reproduced the geometry and NMR properties of this compound in its C2 geometry.