Iranian Chemical Science and Technologies AssociationInternational Journal of New Chemistry2645-72373320160801Computational Study of Structures and Electronic Properties of the Catapres on Nano Structure of Fullerene with Calculations method57613498410.22034/ijnc.2016.34984ENSharzadMehraraDepartment of Chemistry, University of Sistan & Baluchestan, Zahedan, Iran.Journal Article20190425In this report, using computational methods of quantum mechanical the study of structural, electronic and orbitals properties of Catapres on nanostructured fullerenes using software Gaussian 98 is done. At the first compounds were optimized, then NBO calculations have been done. The results indicate changes of energy levels HOMO & LUMO, dipole moments, bond distance of N<sub>61</sub>-C<sub>62</sub>, N<sub>61</sub>-C<sub>62</sub> and N<sub>61</sub>-C<sub>62</sub> and the ratio Core / charge of halogens. Interesting that in all cases studied listed the lowest values for each case to combine computing with fluorine substitute is concerned. All calculations is done in 6-31g* basis set in HF method and in gas phas<strong>e.</strong>http://www.ijnc.ir/article_34984_b709698865b942c3ed08df8536d5c39a.pdf