Escherynes: Novel carbon allotropes with belt shapes

A new family of belt-shaped carbon structures, called Escherynes, is theoretically proposed using the octadehydro annulene (ODA) skeleton as a building block. Several ODA rings are fused together and cyclized to form belt-structures. Two isomeric forms of the Escherynes are considered, Hückel and Möbius. We demonstrate that these compounds have thermodynamical and kinetic stabilities comparable to fullerenes. Density functional calculations of the structures revealed: (i) that Escherynes are relatively stable molecules, (ii) they have high affinity for lithium, (iii) large Möbius Escherynes (>60 atoms) are as stable as Hückel belts, and (iv) Möbius Escherynes display remarkable optical activity. 2012 Elsevier B.V. All rights reserved.