title: The dual descriptor to measure local reactivity on Buckminster fullerenes: an analysis within the framework of conceptual DFT.
abstract: The Buckminster fullerene C₆₀ molecule was analyzed from the point of view of global and local reactivity. In particular, the dual descriptor--a local reactivity descriptor derived from conceptual density functional theory--was used to describe local reactivity in this molecule. One of the main advantages of using such a descriptor is the simplicity of obtaining accurate information about the local reactivity required to form covalent bonds without needing to perform calculations at higher levels of theory. The descriptor was adapted to the correct symmetry of this molecule in equilibrium so that the isosurface belongs to the totally symmetrical irreducible representation of the respective group of symmetry. Unlike global and some other local reactivity descriptors, correlation effects and basis sets are not critically important when using the dual descriptor because local reactivity is conserved at a qualitative level.
authors.affiliation: Computational Nanomaterials and Nanosystems Center (CNNC), Universidad Técnica Federico Santa María, Av. España 1680, Edificio T, Casilla 110V, Valparaíso, Chile. jmartiar@gmail.com
authors.forename: Jorge Ignacio
authors.initials: JI
authors.lastname: Martínez
authors.forename: José Luis
authors.initials: JL
authors.lastname: Moncada
authors.forename: José Miguel
authors.initials: JM
authors.lastname: Larenas
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D037741:Fullerenes / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D036103:Nanotechnology; D055672:Static Electricity
chemical_list: D037741:Fullerenes; C069837:fullerene C60