Special Issue "Graph Theory at Work in Carbon Chemistry"
Deadline for manuscript submissions: closed (30 April 2020).
Interests: topology; fullerenes; complex systems; graphene; carbon nanomaterials
Carbon allotropes are basically distinguished by the way in which carbon atoms are linked to each other, forming different types of networks (graphs) of carbon atoms. Different structures are builds with sp2-hybridized carbon atoms like PAHs, graphite, nanotubes, nanocones, nanohorns, and fullerenes. In these chemical systems, each node has degree 3, the basic hexagonal rings are connected with other similar rings in various topological ways, and in some cases, with the introduction of some pentagonal rings. By topology, the number of 5-rings is limited to 12. The resulting nanostructures exhibit different dimensionality (ranging from 0 to 2, including fractals dimensions) and genus, being planar, spherical, toroidal surfaces equally represented among the sp2-carbon systems.
In sp3-diamond, every atom in the carbon now has a valency of four, and the carbon networks increase their dimensionality to 3. The influence of topology on the properties of molecular and crystal structures can be even more appreciated when defects are introduced in the systems. Topological indices are frequently employed as tools in various chemical investigations. They are carrying information on the chemical structures, rationalizing in this way the relationships between the structural formula of a molecule and its physicochemical and/or biological properties. Thence, the knowledge of topological molecular descriptors (which structural features they are capturing, the relations among them, their bounds, etc.) is crucially important for their proper usage in chemical applications.
This issue is devoted to the contemporary applications of chemical graph theory tools in modeling the carbon-based molecular structures and the investigations of topological molecular descriptors and their qualities.
Prof. Ottorino Ori
Prof. Dr. Boris Furtula
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- Topological properties of low dimensional systems
- Topological symmetry
- Generalized Stone–Wales transformations
- Defective graphs
- Topological descriptors
- Bounds of topological descriptors