Estudo teórico de Fulerenos de carbono funcionalizados

Abstract

In this work, the structural and electronic properties of the following fullerenes ( , , , , and ), neutral and in charged forms, were theoretically investigated. Functionalization of these fullerenes with organic groups such as thiazolidination ( ) forming the complexes , and with the methyl ester group of phenyl butyric acid forming the . And, of the interactions of free and substituted PCPDTBT structures, with functionalized fullerenes. From the creation of algorithms with Shell bash and awk programming language, and using methods for theoretical quantum calculations, the semi- empirical PM7, using the MOPAC 2016 package and the ab initio method at B3LYP level, using the sets of bases 6-311G (d, p) and 6-31+G (d, p), it was possible to optimize the structures from the internal coordinates of the atoms. Thus, it was possible to conclude that the anionic forms of fullerenes represented by, , and , were more stable than the cationic forms , e , for having lower energies after the insertion of one to three electrons. The divalent anion presented itself as the most stable because it presents a relative variation of energy equal to while the other mono and trivalent anions presented and , respectively. It was observed that the molecules of and showed symmetry, and consequently electric dipole values , equal to zero. It was possible to conclude that when inserting electrons in the , molecule, there is a loss of symmetry and increase in the bulk occurs. And, that the anions of fullerenes higher than , accommodate electrical charges very well, thus not altering their bulks. It was observed that of the functionalization of fullerenes and with calculated gap values of , and eV respectively. As