Abstract
We address the use of Euler's theorem and topological algorithms to design 18 polyhedral hydrocarbons of general formula CnHn that exist up to 28 vertexes containing four- and six-membered rings only; compounds we call “nuggets”. Subsequently, we evaluated their energies to verify the likelihood of their chemical existence. Among these compounds, 13 are novel systems, of which 3 exhibit chirality. Further, the ability of all nuggets to perform fusion reactions either through their square faces, or through their hexagonal faces was evaluated. Indeed, they are potentially able to form bottom-up derived molecular hyperstructures with great potential for several applications. By considering these fusion abilities, the growth of the nuggets into 1D, 2D, and 3D-scaffolds was studied. The results indicate that nugget24a (C24H24) is predicted to be capable of carrying out fusion reactions. From nugget24a, we then designed 1D, 2D, and 3D-scaffolds that are predicted to be formed by favorable fusion reactions. Finally, a 3D-scaffold generated from nugget24a exhibited potential to be employed as a voxel with a chemical structure remarkably similar to that of MOF ZIF-8. And, such a voxel, could in principle be employed to generate any 3D sculpture with nugget24a as its level of finest granularity.
Highlights
On a very thought-provoking article in New Scientist, entitled “Why think up new molecules?”, Prof
Polyhedral hydrocarbons of general formula CnHn comprise a class of organic compounds that can exhibit unique properties, such as: tensioned bonds in rings that may be formed by three, four or more carbon atoms[2]; energy storage capability[3]; high density[3]; aromaticity or antiaromaticity4; magnetism[5]; and symmetry such as the ones exhibited by platonic solids and regular p risms[5]
Euler’s theorem and topological strategies were employed in order to theoretically design a set of 18 hydrocarbon nuggets of general formula CnHn containing four- and six-membered rings, that exist up to 28 vertexes
Summary
On a very thought-provoking article in New Scientist, entitled “Why think up new molecules?”, Prof. Polyhedral hydrocarbons of general formula CnHn comprise a class of organic compounds that can exhibit unique properties, such as: tensioned bonds in rings that may be formed by three, four or more carbon atoms[2]; energy storage capability[3]; high density[3]; aromaticity or antiaromaticity4; magnetism[5]; and symmetry such as the ones exhibited by platonic solids and regular p risms[5]. Due to their sometimes strongly stressed bonds, syntheses of polyhedral hydrocarbons are hardly easy. If synthesized in larger amounts, heptanitrocubane would perhaps be one of the most effective non-nuclear explosives p ossible[16]
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