Artículo

Oña, O.B.; Alcoba, D.R.; Torre, A.; Lain, L.; Massaccesi, G.E.; Oliva-Enrich, J.M."Determination of exchange coupling constants in linear polyradicals by means of local spins" (2017) Theoretical Chemistry Accounts. 136(3)
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Abstract:

This work extends the previously reported studies (Oliva et al. in Theor Chem Acc 132:1329, 2013, Theor Chem Acc 134:9, 2015) on electronic structures of simple polyhedral polyradicals constructed from s = ½ closo-carborane CB11H12 • structural units. Linear polyradical structures obtained from these units connected by means of –CH2– bridges are described in terms of their energies and local spins. The resulting spin states of these chains have been mapped onto a phenomenological Heisenberg spin Hamiltonian, providing the evaluation of spin exchange coupling constants and performing an analysis of their transferability. The eigenvalues of this Hamiltonian allow one to determine the ground spin state and the suitable combinations of spin orientations of the magnetic sites. We prove that the minimal energy in all these systems corresponds to the highest-spin state. © 2017, Springer-Verlag Berlin Heidelberg.

Registro:

Documento: Artículo
Título:Determination of exchange coupling constants in linear polyradicals by means of local spins
Autor:Oña, O.B.; Alcoba, D.R.; Torre, A.; Lain, L.; Massaccesi, G.E.; Oliva-Enrich, J.M.
Filiación:Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de La Plata, CCT La Plata, Consejo Nacional de Investigaciones Científicas y Técnicas, Diag. 113 y 64 (S/N), Sucursal 4, CC 16, La Plata, 1900, Argentina
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Buenos Aires, 1428, Argentina
Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria, Buenos Aires, 1428, Argentina
Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644, Bilbao, 48080, Spain
Departamento de Ciencias Exactas, Ciclo Básico Común, Universidad de Buenos Aires, Ciudad Universitaria, Buenos Aires, 1428, Argentina
Instituto de Química-Física “Rocasolano”, Consejo Superior de Investigaciones Científicas, Madrid, 28006, Spain
UPMC Univ Paris 06, CNRS, Laboratoire de Chimie Théorique, Sorbonne Universités, CC 137 – 4, place Jussieu, Paris Cedex 05, 75252, France
Palabras clave:Carboranes; Heisenberg spin Hamiltonian; Spin exchange coupling constants; Spin population
Año:2017
Volumen:136
Número:3
DOI: http://dx.doi.org/10.1007/s00214-017-2059-1
Handle:http://hdl.handle.net/20.500.12110/paper_1432881X_v136_n3_p_Ona
Título revista:Theoretical Chemistry Accounts
Título revista abreviado:Theor. Chem. Acc.
ISSN:1432881X
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v136_n3_p_Ona

Referencias:

  • Müller, J., Base, K., Magnera, T.F., Michl, J., (1992) J Am Chem Soc, 114, p. 9721
  • Feng, B., Zhang, J., Zhong, Q., Li, W., Li, S., Li, H., Cheng, P., Wu, K., (2016) Nat Chem, 8, p. 563. , COI: 1:CAS:528:DC%2BC28XkvFGkurc%3D
  • Lipscomb, W.N., (1963) Boron hydrides, , Benjamin WA, Inc., New York
  • Ponec, R., Roithova, J., Sannigrahi, A.B., Lain, L., Torre, A., Bochicchio, R.C., (2000) J Mol Struct (Theochem), 505, p. 283. , COI: 1:CAS:528:DC%2BD3cXjvF2qu74%3D
  • Torre, A., Lain, L., Bochicchio, R., Ponec, R., (1999) J Comput Chem, 20, p. 1085. , COI: 1:CAS:528:DyaK1MXktFCnsbc%3D
  • Lobayan, R.M., Bochicchio, R.C., Torre, A., Lain, L., (2011) J Chem Theory Comput, 7, p. 979. , COI: 1:CAS:528:DC%2BC3MXivFClt78%3D
  • Grimes, R.N., (2016) Carboranes, , Elsevier, San Diego
  • Sivaev, I.B., Bregadze, V.I., Sjöberg, S., (2002) Collect Czech Chem Commun, 67, p. 679. , COI: 1:CAS:528:DC%2BD38XltF2ksrc%3D
  • Serrano-Andres, L., Klein, D.J., Schleyer, P.V.R., Oliva, J.M., (2008) J Chem Theory Comput, 4, p. 1338. , COI: 1:CAS:528:DC%2BD1cXnslOgtrg%3D
  • Wade, K., (2009) Nat Chem, 1, p. 92. , COI: 1:CAS:528:DC%2BD1MXktlSltr8%3D
  • Carey, F.A., Giuliano, R.M., (2016) Organic chemistry, , McGraw-Hill, New York
  • Day, P., Underhill, A.E., (1999) Metal-organic and organic molecular magnets, , (eds), RSC, Cambridge
  • Ouahab, L., Yagubskii, E., (2004) Organic conductors, superconductors and magnets: from synthesis to molecular electronics, , (eds), Kluwer Academic Publishers, Dordrecht
  • Datta, S.N., Trindle, C.O., Illas, F., (2014) Theoretical and computational aspects of magnetic organic molecules, , World Scientific Publishing, London
  • Turro, N.J., Ramamurthy, V., Scaiano, J.C., (2010) Modern molecular photochemistry of organic molecules, , University Science Books, California
  • Kleissinger, M., Michl, J., (1995) Excited states and photo-chemistry of organic molecules, , VCH Publisher, Inc., New York
  • Hnyk, D., McKee, M., (2015) Boron: the fifth element, in challenges and advances in computational chemistry and physics, vol 20, Series Ed, J. Leszczynski, , Springer, Dordrecht
  • Oliva, J.M., Alcoba, D.R., Lain, L., Torre, A., (2013) Theor Chem Acc, 132, p. 1329
  • Alcoba, D.R., Torre, A., Lain, L., Oña, O.B., Oliva, J.M., (2014) Int J Quantum Chem, 114, p. 952. , COI: 1:CAS:528:DC%2BC2cXmvFShsr8%3D
  • Oliva, J.M., Alcoba, D.R., Oña, O.B., Torre, A., Lain, L., Michl, J., (2015) Theor Chem Acc, 134, p. 9
  • Alcoba, D.R., Oña, O.B., Massaccesi, G.E., Torre, A., Lain, L., Notario, R., Oliva, J.M., (2016) Mol Phys, 114, p. 400. , COI: 1:CAS:528:DC%2BC2MXhsFSks7nK
  • Noodleman, L., (1981) J Chem Phys, 74, p. 5737. , COI: 1:CAS:528:DyaL3MXitFyltb0%3D
  • Noodleman, L., Davidson, E.R., (1986) Chem Phys, 109, p. 131
  • Yamanaka, S., Kawakami, T., Nagao, H., Yamaguchi, K., (1994) Chem Phys Lett, 231, p. 25. , COI: 1:CAS:528:DyaK2MXisFaru7c%3D
  • Clark, A.E., Davidson, E.R., (2001) J Chem Phys, 115, p. 7382. , COI: 1:CAS:528:DC%2BD3MXnsFWlu7g%3D
  • Tsuchimochi, T., Scuseria, G.E., (2011) J Chem Phys, 134, p. 064101
  • Mayer, I., (2007) Chem Phys Lett, 440, p. 357. , COI: 1:CAS:528:DC%2BD2sXlslOrtbc%3D
  • Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C., (2009) Chem Phys Lett, 470, p. 136. , COI: 1:CAS:528:DC%2BD1MXitF2ju7o%3D
  • Torre, A., Alcoba, D.R., Lain, L., Bochicchio, R.C., (2010) J Phys Chem A, 114, p. 2344. , COI: 1:CAS:528:DC%2BC3cXnt1Wiuw%3D%3D
  • Alcoba, D.R., Torre, A., Lain, L., Bochicchio, R.C., (2011) J Chem Theory Comput, 7, p. 3560. , COI: 1:CAS:528:DC%2BC3MXht1Cqtb3E
  • Quinn, J.J., Yi, K.-S., (2009) Solid state physics, principles and modern applications, , Springer, Berlin
  • Hermann, C., Yu, L., Reither, M., (2006) J Comput Chem, 27, p. 1223
  • Frisch, M.J., (2009) Gaussian 09, revision D.01, , Gaussian, Inc., Wallingford
  • (2012) Wolfram Research, , Inc., Campaign, IL
  • Engelhardt, L., Garland, S.C., Rainey, C., Freeman, R.A., (2014) Phys Proc, 53, p. 39

Citas:

---------- APA ----------
Oña, O.B., Alcoba, D.R., Torre, A., Lain, L., Massaccesi, G.E. & Oliva-Enrich, J.M. (2017) . Determination of exchange coupling constants in linear polyradicals by means of local spins. Theoretical Chemistry Accounts, 136(3).
http://dx.doi.org/10.1007/s00214-017-2059-1
---------- CHICAGO ----------
Oña, O.B., Alcoba, D.R., Torre, A., Lain, L., Massaccesi, G.E., Oliva-Enrich, J.M. "Determination of exchange coupling constants in linear polyradicals by means of local spins" . Theoretical Chemistry Accounts 136, no. 3 (2017).
http://dx.doi.org/10.1007/s00214-017-2059-1
---------- MLA ----------
Oña, O.B., Alcoba, D.R., Torre, A., Lain, L., Massaccesi, G.E., Oliva-Enrich, J.M. "Determination of exchange coupling constants in linear polyradicals by means of local spins" . Theoretical Chemistry Accounts, vol. 136, no. 3, 2017.
http://dx.doi.org/10.1007/s00214-017-2059-1
---------- VANCOUVER ----------
Oña, O.B., Alcoba, D.R., Torre, A., Lain, L., Massaccesi, G.E., Oliva-Enrich, J.M. Determination of exchange coupling constants in linear polyradicals by means of local spins. Theor. Chem. Acc. 2017;136(3).
http://dx.doi.org/10.1007/s00214-017-2059-1