Enumeration of polycarborane isomers: especially dicarboranes

Abstract

Various sorts of isomer enumeration problems are addressed in the context of polycarboranes, with special illustrative focus on the case of dicarboranes, for which then various numerical results are given. A systematic and general Pólya-theoretic methodology is used to make the computations, including some new techniques being applicable to a wide range of nano-structures built from a framework of like local subunits.

Pentagonal chains and annuli as models for designing nanostructures from cages

“…The enumeration of chemical graphs (molecular graphs) and geometric molecular models satisfying given constraints [1][2][3][4][5] is one of the fundamental problems in chemoinformatics, because it leads to a variety of useful applications including structure determination and development of novel chemical compounds. One of the perspective trends for creating new molecules of nanotechnological interest deals with constructs which may be formed by chemically linking of cage molecules [3][4][5].…”

“…One of the perspective trends for creating new molecules of nanotechnological interest deals with constructs which may be formed by chemically linking of cage molecules [3][4][5]. Among such constructs, chains and rings from pentagonal pyramidal clusters are rather simple instances, which have simplified "unfolded" representations by regular pentagons in E 2 [5].…”