Sharzad Mehrara - Department of Chemistry, University of Sistan & Baluchestan, Zahedan, Iran.

In this report, using computational methods of quantum mechanical the study of structural, electronic and orbitals properties of Catapres on nanostructured fullerenes using software Gaussian ۹۸ 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 N۶۱-C۶۲, N۶۱-C۶۲ and N۶۱-C۶۲ 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 ۶-۳۱g* basis set in HF method and in gas phase.

Catapres, Orbital Molecular level, Fullerene, Gas phase