Modeling Tetrapodal Nanotube Junctions
Szefler Beata 1, Diudea Mircea V. 2
1Department of Physical Chemistry, Collegium Medicum
Nicolaus Copernicus University, Kurpińskiego 5
85-950, Bydgoszcz, Poland
e-mail: beatas@cm.umk.pl
2Faculty of Chemistry and Chemical Engineering
Babes-Bolyai University
400-028 Cluj, Romania
Received:
(Received: 10 February 2012; accepted: 7 June 2012; published online: 30 August 2012)
DOI: 10.12921/cmst.2012.18.02.111-115
OAI: oai:lib.psnc.pl:417
Abstract:
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.
Key words:
aromaticity, fullerenes, HOMA index, Kekule structure count, nanotube junctions
References:
[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. Babes- Bolyai 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.
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.
Key words:
aromaticity, fullerenes, HOMA index, Kekule structure count, nanotube junctions
References:
[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. Babes- Bolyai 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.
