Modeling Tetrapodal Nanotube Junctions

• Autorzy: Szefler B. , Diudea M. V.
• Języki publikacji: EN

Abstrakty

EN

Tetrapodal nanotube junction can be modeled by fullerene spanning and by using some operations on map. They can self-assembly in more complex structures, such as dendrimers and/or multi tori, which are structures of high genera. Eight tetrapodal units were designed and their energetics evaluated at the Hartree-Fock HF level of theory. Their stability is discussed in terms of total energy, HOMO-LUMO gap, strain energy, HOMA index of aromaticity and the Kekulé structure count. The results of this study show that the tetrapodal junctions, bearing more aromatic patches, can be a challenge for the laboratory synthesis of new nanostructures.

Słowa kluczowe

EN

fullerenes; nanotube junction; aromaticity; HOMA index; Kekule structure count

• Wydawca: Institute of Bioorganic Chemistry Scientific Publishers OWN, Polish Academy of Sciences
• Czasopismo: Computational Methods in Science and Technology
• Rocznik: 2012
• Tom: Vol. 18, No. 2
• Strony: 111--115
• Opis fizyczny: Bibliogr. 15 poz., rys., tab.

Twórcy

autor

Szefler B.

autor

Diudea M. V.

• Department of Physical Chemistry, Collegium Medicum Nicolaus Copernicus University, Kurpińskiego 5 85-950, Bydgoszcz, Poland,

Bibliografia

• [1] M.V. Diudea, Cs.L. Nagy, Periodic Nanostructures. Springer, 2007.
• [2] M.V. Diudea, Nanomolecules and Nanostructures – Polynomials and Indices. MCM, No. 10, Univ. Kragujevac, Serbia, 2010.
• [3] M.V. Diudea, M. Ştefu, P.E. John, A. Graovac, Generalized operations on maps.Croat. Chem. Acta 79, 355-362 (2006).
• [4] M. Ştefu, M.V. Diudea, P.E. John, Composite operations on maps, Studia Univ. “Babes-Bolyai” 50, 165-174 (2005).
• [5] M.V. Diudea, Nanoporous carbon allotropes by septupling map operations. J. Chem. Inf. Model. 45, 1002-1009 (2005).
• [6] M. Stefu, M.V. Diudea, CVNET software. Babes-Bolyai Univ., 2005.
• [7] Cs.L. Nagy, M.V. Diudea, Nano Studio software. BabesBolyai Univ., 2009.
• [8] Gaussian 09, Revision A.1, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scal!mani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y Honda, O Kitao, H Nakai, T. Vreven, J.A. Montgomery, J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, N.J. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, Ö. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox (2009) Gaussian Inc Wallingford CT.
• [9] R.C. Haddon, J. Am. Chem. Soc. 109, 1676 (1987).
• [10] R.C. Haddon, J. Am. Chem. Soc. 112, 3385 (1990).
• [11] M. Randić, Aromaticity of Polycyclic Conjugated Hydrocarbons. Chem. Rev. 103, 3449-3605 (2003).
• [12] T.M. Krygowski, A. Ciesielski, J. Chem. Inf. Comput. Sci. 35, 203 (1995).
• [13] T.M. Krygowski, M. Cyranski, Tetrahedron 52, 1025564 (1996).
• [14] E. Clar, Polycyclic Hydrocarbons. Acad. Press, London, 1964.
• [15] E. Clar, The Aromatic Sextet. Wiley, New York, 1972.