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Abstract:

Electronic structure computations have been performed on diradical systems composed of two carborane radicals CB11H12 . connected through acetylene, ethylene and ethane bridge units, leading, respectively, to a linear and two trans structures. Each cage possesses one unpaired electron and the total system can thus be coupled to a singlet or a triplet state. Numerical determinations using the spin-projected method with a hybrid B3LYP functional show that these compounds have singlet ground states with low singlet-triplet energy gaps of 0.004 eV (acetylene bridge), 0.080 eV (ethylene bridge) and 0.0005 eV (ethane bridge). Spin population analyses point out a left/right localized spin distribution in the spin-projected wave function. The possibility of mapping these results onto a Heisenberg spin Hamiltonian is considered, in order to predict low-lying excited states in extended carborane chains. © Springer-Verlag Berlin Heidelberg 2013.

Registro:

Documento: Artículo
Título:Electronic structure studies of diradicals derived from closo-carboranes
Autor:Oliva, J.M.; Alcoba, D.R.; Lain, L.; Torre, A.
Filiación:Instituto de Química-Física Rocasolano, Consejo Superior de Investigaciones Científicas, 28006 Madrid, Spain
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Departamento de Química Física, Universidad del País Vasco, Apdo. 644, 48080 Bilbao, Spain
Palabras clave:Carboranes; Heisenberg coupling constants; Heisenberg spin hamiltonian; Spin population
Año:2013
Volumen:132
Número:3
Página de inicio:1
Página de fin:6
DOI: http://dx.doi.org/10.1007/s00214-012-1329-1
Título revista:Theoretical Chemistry Accounts
Título revista abreviado:Theor. Chem. Acc.
ISSN:1432881X
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v132_n3_p1_Oliva

Referencias:

  • Bould, J., Baše, T., Londesborough, M.G.S., Oro, L.A., Macías, R., Kennedy, R.J.D., Kubát, P., Lang, K., (2011) Inorg Chem, 50, p. 7511
  • van der Vlugt, J.I., (2010) Angew Chem Int Ed, 49, p. 252
  • Scholz, M., Hey-Hawkins, E., (2001) Chem Rev, 111, p. 7035
  • El-Zaria, M.E., Ban, H.S., Nakamura, H., (2010) Chem Eur J, 16, p. 1543
  • Sivaev, I.B., Bregadze, V.I., Sjöberg, S., (2002) Collect Czech Chem Commun, 67, p. 679
  • Klessinger, M., Michl, J., (1994) Excited States and Photochemistry of Organic Molecules, , Wiley-VCH, New York
  • Valeur, B., (2002) Molecular Fluorescence, , Wiley-VCH, Weinheim
  • Grimes, R.N., (2011) Carboranes, , 2nd edn. Academic Press, New York
  • Serrano-Andrés, L., Klein, D.J., Schleyer, P.V.R., Oliva, J.M., (2008) J Chem Theory Comput, 4, p. 1338
  • Oliva, J.M., Serrano-Andrés, L., (2006) J Comput Chem, 27, p. 524
  • Londesborough, M.G., Hnyk, D., Bould, J., Serrano-Andrés, L., Saurí, V., Oliva, J.M., Kubát, P., Lang, K., (2012) Inorg Chem, 51, p. 1471
  • Oliva, J.M., Serrano-Andrés, L., Havlas, Z., Michl, J., (2009) J Mol Struct (Theochem), 912, p. 13
  • Oliva, J.M., (2012) Adv Quantum Chem, 64, p. 105
  • Oliva, J.M., (2011) Cyclic Spin Architectures Built From Carborane Radicals, p. 45. , XXXIII reunión bienal de la Real Sociedad Española de Física, Santander, Spain, 19-23 Septiembre 2011
  • Oliva, J.M., (2011) 11th International Conference On Computational and Mathematical Methods In Science and Engineering, p. 78. , CMMSE 2011, Alicante, Spain, 16-20 June 2011
  • King, B.T., Noll, B.C., McKinley, A.J., Michl, J., (1996) J Am Chem Soc, 118, p. 10902
  • Eriksson, L., Vyakaranam, K., Ludvík, J., Michl, J., (2007) J Org Chem, 72, p. 2351
  • Roos, B.O., Andersson, K., Fulscher, M.P., Malmqvist, P.A., Serrano- andrés, L., Pierloot, K., Merchán, M., (1996) Adv Chem Phys, 93, p. 219
  • Atkins, P.W., de Paula, J., (2009) Physical Chemistry, , 9th edn. Oxford University Press, Oxford
  • Frisch, M.J., (2004), Gaussian 03, revision C.02. Gaussian Inc., Wallingford; Ovchinnikov, A.A., Labanowski, J.K., (1996) Phys Rev A, 53, p. 3946
  • Clark, A., Davidson, E.R., (2001) J Chem Phys, 115, p. 7382
  • Podewitz, M., Herrmann, C., Malassa, A., Westerhausen, R., Reiher, M., (2008) Chem Phys Lett, 451, p. 301
  • Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C., (2009) Chem Phys Lett, 470, p. 136
  • Alcoba, D.R., Torre, A., Lain, L., Bochicchio, R.C., (2011) J Chem Theory Comput, 7, p. 3560
  • Soda, T., Kitagawa, Y., Onishi, T., Takano, Y., Shigeta, Y., Nagao, H., Yoshioka, Y., Yamaguchi, K., (2000) Chem Phys Lett, 319, p. 223
  • Herrmann, C., Yu, L., Reiher, M., (2006) J Comput Chem, 27, p. 1223
  • Ciofinia, I., Adamo, C., Barone, V., Berthier, G., Rassat, A., (2005) Chem Phys, 309, p. 133
  • Philips, J.J., Hudspeth, M.A., Browne Jr., P.M., Peralta, J.E., (2010) Chem Phys Lett, 495, p. 146

Citas:

---------- APA ----------
Oliva, J.M., Alcoba, D.R., Lain, L. & Torre, A. (2013) . Electronic structure studies of diradicals derived from closo-carboranes. Theoretical Chemistry Accounts, 132(3), 1-6.
http://dx.doi.org/10.1007/s00214-012-1329-1
---------- CHICAGO ----------
Oliva, J.M., Alcoba, D.R., Lain, L., Torre, A. "Electronic structure studies of diradicals derived from closo-carboranes" . Theoretical Chemistry Accounts 132, no. 3 (2013) : 1-6.
http://dx.doi.org/10.1007/s00214-012-1329-1
---------- MLA ----------
Oliva, J.M., Alcoba, D.R., Lain, L., Torre, A. "Electronic structure studies of diradicals derived from closo-carboranes" . Theoretical Chemistry Accounts, vol. 132, no. 3, 2013, pp. 1-6.
http://dx.doi.org/10.1007/s00214-012-1329-1
---------- VANCOUVER ----------
Oliva, J.M., Alcoba, D.R., Lain, L., Torre, A. Electronic structure studies of diradicals derived from closo-carboranes. Theor. Chem. Acc. 2013;132(3):1-6.
http://dx.doi.org/10.1007/s00214-012-1329-1