Estrada, Ernesto and Y, Simon-Manso (2012) Escherynes : novel carbon allotropes with belt shapes. Chemical Physics Letters, 548. pp. 80-84. ISSN 0009-2614Full text not available in this repository. Request a copy from the Strathclyde author
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.
|Keywords:||belt-shaped carbon structures, Escherynes, octadehydro annulene, Hückel, Möbius, optical activity, Probabilities. Mathematical statistics, Physics and Astronomy(all), Physical and Theoretical Chemistry|
|Subjects:||Science > Mathematics > Probabilities. Mathematical statistics|
|Department:||Faculty of Science > Mathematics and Statistics|
|Depositing user:||Pure Administrator|
|Date Deposited:||01 Oct 2012 13:29|
|Last modified:||22 Mar 2017 12:20|