The dual descriptor to measure local reactivity on Buckminster fullerenes: an analysis within the framework of conceptual DFT.
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.
Martínez
Jorge Ignacio
JI
Computational Nanomaterials and Nanosystems Center (CNNC), Universidad Técnica Federico Santa María, Av. España 1680, Edificio T, Casilla 110V, Valparaíso, Chile. jmartiar@gmail.com
Moncada
José Luis
JL
Larenas
José Miguel
JM
D000465:Algorithms; D003198:Computer Simulation; D037741:Fullerenes / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D036103:Nanotechnology; D055672:Static Electricity
D037741:Fullerenes; C069837:fullerene C60