Computational Study of Structures and Electronic Properties of the Catapres on Nano Structure of Fullerene with Calculations method

Mehrara, Sharzad

doi:10.22034/ijnc.2016.34984

Document Type : Research Paper

Author

Sharzad Mehrara

Department of Chemistry, University of Sistan & Baluchestan, Zahedan, Iran.

https://doi.org/10.22034/ijnc.2016.34984

Abstract

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 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 N₆₁-C₆₂, N₆₁-C₆₂ and N₆₁-C₆₂ 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 phase.

Keywords

References

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International Journal of New Chemistry

Computational Study of Structures and Electronic Properties of the Catapres on Nano Structure of Fullerene with Calculations method

References

References

Volume 3, Issue 3
August 2016
Pages 57-61

Computational Study of Structures and Electronic Properties of the Catapres on Nano Structure of Fullerene with Calculations method

References

References

Volume 3, Issue 3August 2016Pages 57-61

Volume 3, Issue 3
August 2016
Pages 57-61