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 C geometry.This work was carried out with financial support from the Ministerio de Economía y Competitividad – Spain (Project No. CTQ2015-63997-C2-2-P) and Comunidad Autónoma de Madrid (Project FOTOCARBON, ref. S2013/MIT-2841). Computer, storage and other resources from the CTI (CSIC) are gratefully acknowledgedPeer Reviewe