PL EN


Preferences help
enabled [disable] Abstract
Number of results
Journal
2013 | 11 | 4 | 527-534
Article title

Fullerenes patched by flowers

Content
Title variants
Languages of publication
EN
Abstracts
EN
Stability measures, such as the total energy and the HOMO-LUMO gap, calculated at the Hartree-Fock and DFT levels of theory, and the aromatic character of five circulenes/flowers with a hexagonal core and petals consisting of 5-, 6- and 7-membered rings are investigated. Geometric (HOMA) and magnetic (NICS) criteria are used to estimate the local aromatic character of every ring of the investigated circulenes. The local aromaticity of the coronene and sumanene patches in two tetrahedrally spanned fullerenes were calculated and compared with the HOMA and NICS values of the corresponding isolated circulenes. [...]
Keywords
Publisher

Journal
Year
Volume
11
Issue
4
Pages
527-534
Physical description
Dates
published
1 - 4 - 2013
online
23 - 1 - 2013
Contributors
author
  • National Institute for Research and Development in Electrochemistry and Condensed Matter, 300569, Timisoara, Romania
  • Faculty of Industrial Chemistry and Environmental Engineering, University “POLITEHNICA” of Timisoara, 300006, Timisoara, Romania
author
  • Faculty of Chemistry and Chemical Engineering, “Babes-Bolyai” University, 400028, Cluj, Romania, diudea@gmail.com
author
  • Department of Physical Chemistry, Collegium Medicum, Nicolaus Copernicus University, 85-950, Bydgoszcz, Poland
  • Institute of Physics, University of Szczecin, 70-451, Szczecin, Poland
References
  • [1] M.V. Diudea, Nanomolecules and Nanostructures - Polynomials and Indices (MCM, Univ. Kragujevac, Serbia, 2010) No. 10
  • [2] M.V. Diudea, Cs.L. Nagy, Periodic Nanostructures (Springer, Netherlands, 2007) http://dx.doi.org/10.1007/978-1-4020-6020-5[Crossref]
  • [3] M.V. Diudea (Ed.), Nanostructures, Novel Architecture (Nova, New York, 2005)
  • [4] K.Yu. Amsharov, M. Jansen, J. Org. Chem. 73, 2931 (2008) http://dx.doi.org/10.1021/jo7027008[Crossref]
  • [5] K.Yu. Amsharov, M. Jansen, Chem. Commun. 2691 (2009)
  • [6] E. Barborini, P. Piseri, P. Milani, G. Benedek, C. Ducati, J. Robertson, Appl. Phys. Lett. 81, 3359 (2002) http://dx.doi.org/10.1063/1.1516635[Crossref]
  • [7] G. Benedek, H. Vahedi-Tafreshi, E. Barborini, P. Piseri, P. Milani, C. Ducati, J. Robertson, Diamond Relat. Mater. 12, 768 (2003) http://dx.doi.org/10.1016/S0925-9635(03)00082-7[Crossref]
  • [8] E. Clar, Polycyclic Hydrocarbons (Acad. Press, London, 1964)
  • [9] E. Clar, The Aromatic Sextet (Wiley, New York, 1972)
  • [10] P.W. Fowler, T. Pisanski, J. Chem. Soc., Faraday Trans. 90, 2865 (1994) http://dx.doi.org/10.1039/ft9949002865[Crossref]
  • [11] J.R. Dias, Handbook of Polycyclic Hydrocarbons (Elsevier, Amsterdam, 1987) Part A
  • [12] I. Gutman, S.J. Cyvin, Introduction to the Theory of Benzenoid Hydrocarbons (Springer, Berlin, 1989) http://dx.doi.org/10.1007/978-3-642-87143-6[Crossref]
  • [13] M.V. Diudea, Phys. Chem., Chem. Phys. 7, 3626 (2005) http://dx.doi.org/10.1039/b510223e[Crossref]
  • [14] M.V. Diudea, Forma (Tokyo) 19, 131 (2004)
  • [15] M.V. Diudea, In: M.V. Diudea (Ed.), Nanostructures-Novel Architecture (Nova, New York, 2005) 203–242
  • [16] M.V. Diudea, In: M.V. Diudea (Ed.), Nanostructures-Novel Architecture (Nova, New York, 2005) 111–126
  • [17] M.V. Diudea, M. Ştefu, P.E. John, A. Graovac, Croat. Chem. Acta 79, 355 (2006)
  • [18] M.V. Diudea, J. Chem. Inf. Model. 45, 1002 (2005) http://dx.doi.org/10.1021/ci050054y[Crossref]
  • [19] M.V. Diudea, A.E. Vizitiu, Cs.L. Nagy, T. Beu, A. Bende, D. Janežič, J. Mol. Struct. THEOCHEM 904, 28 (2009) http://dx.doi.org/10.1016/j.theochem.2009.02.024[Crossref]
  • [20] J.T. Craig, B. Halton, S. Lo, Austral. J. Chem. 28, 913 (1975) http://dx.doi.org/10.1071/CH9750913[Crossref]
  • [21] K. Yamamoto, Pure Appl. Chem. 65, 157 (1993) http://dx.doi.org/10.1351/pac199365010157[Crossref]
  • [22] H. Sakurai, T. Daiko, T. Hirao, Science 301, 1878 (2003) http://dx.doi.org/10.1126/science.1088290[Crossref]
  • [23] H. Sakurai, T. Daiko, H. Sakane, T. Amaya, T. Hirao, J. Am. Chem. Soc. 127, 11580 (2005) http://dx.doi.org/10.1021/ja0518169[Crossref]
  • [24] M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, 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, Gaussian 09, Revision A.1, (Gaussian Inc., Wallingford CT, 2009)
  • [25] P.v.R. Schleyer, C. Maerker, A. Dransfeld, H. Jiao, N.J.R. Van Eikema Hommes, J. Am. Chem. Soc. 118, 6317 (1995) http://dx.doi.org/10.1021/ja960582d[Crossref]
  • [26] D.B. Chesnut, K.D. Moore, J. Comput. Chem. 10, 648 (1985) http://dx.doi.org/10.1002/jcc.540100507[Crossref]
  • [27] T.M. Krygowski, A. Ciesielski, J. Chem. Inf. Comput. Sci. 35, 203 (1995) http://dx.doi.org/10.1021/ci00024a006[Crossref]
  • [28] T.M. Krygowski, A. Ciesielski, J. Chem. Inf. Comput. Sci. 35, 1001 (1995) http://dx.doi.org/10.1021/ci00028a006[Crossref]
  • [29] T.M. Krygowski, M. Cyranski, Tetrahedron 52, 10255 (1996) http://dx.doi.org/10.1016/0040-4020(96)00560-1[Crossref]
  • [30] C.L. Nagy, M.V. Diudea, JSChem software program („Babes-Bolyai“ Univ., Cluj, 2005)
  • [31] M. Randić, Chem. Rev. 103, 3449 (2003) http://dx.doi.org/10.1021/cr9903656[Crossref]
  • [32] A. Ciesielski, M.K Cyrański, T.M Krygowski, P.W Fowler, M. Lillington, J. Org. Chem. 71, 6840 (2006) http://dx.doi.org/10.1021/jo060898w[Crossref]
  • [33] A. Ciesielski, T.M. Krygowski, M.K. Cyrański, A.T. Balaban, Phys. Chem. Chem. Phys. 13, 3737 (2011) http://dx.doi.org/10.1039/c0cp01446j[Crossref]
  • [34] R.C. Haddon, J. Am. Chem. Soc. 109, 1676 (1987) http://dx.doi.org/10.1021/ja00240a013[Crossref]
  • [35] R.C. Haddon, J. Phys. Chem. A 105, 4164 (2001) http://dx.doi.org/10.1021/jp010023f[Crossref]
  • [36] P.v.R. Schleyer, P.K. Freeman, H. Jiao, B. Goldfuss, Angew. Chem. Int. Ed. Engl. 34, 337 (1995) http://dx.doi.org/10.1002/anie.199503371[Crossref]
  • [37] N.S. Mills, M. Benish, J. Org. Chem. 21, 2207 (2006) http://dx.doi.org/10.1021/jo051621j[Crossref]
  • [38] T.K. Zywietz, H. Jiao, P.v.R. Schleyer, A. de Meijere, J. Org. Chem. 63, 3417 (1998) http://dx.doi.org/10.1021/jo980089f[Crossref]
  • [39] J.A.N.F. Gomes, R.B. Mallion, Chem. Rev. 101, 1349 (2001) http://dx.doi.org/10.1021/cr990323h[Crossref]
  • [40] J.M. Schulman, R.L. Disch, J. Phys. Chem. A 101, 9176 (1997) http://dx.doi.org/10.1021/jp972391i[Crossref]
  • [41] H.J. Dauben Jr., J.D. Wilson, J.L. Laity, J. Am. Chem. Soc. 90, 811 (1968) http://dx.doi.org/10.1021/ja01005a059[Crossref]
Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11532-012-0191-2
JavaScript is turned off in your web browser. Turn it on to take full advantage of this site, then refresh the page.