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Abstract:

Magnetic exchange coupling parameters are routinely calculated within same structures for high- and low-spin states, neglecting structural relaxations and temperature effects present in measurements. To estimate these effects, we calculate magnetic couplings in a set of transition-metal complexes by relaxing the high-spin and broken-symmetry structures and taking into account the zero-point energies for both spin configurations. Structural relaxations slightly worsen results relative to experimental values, while zero-temperature ro-vibrational effects slightly improve calculated couplings. Because the complexes considered here are the gas-phase structures of the crystal units, our results can be regarded as an upper-bound for relaxation effects in the crystal-phase. © 2012 Elsevier B.V. All rights reserved.

Registro:

Documento: Artículo
Título:Structural dependence of magnetic exchange coupling parameters in transition-metal complexes
Autor:Melo, J.I.; Phillips, J.J.; Peralta, J.E.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Argentina
Science of Advanced Materials, Central Michigan University, MI, United States
Department of Physics, Central Michigan University, MI, United States
Palabras clave:Crystal units; Experimental values; Gas-phase structures; Magnetic exchange coupling; Relaxation effect; Spin configurations; Structural dependence; Transition-metal complex; Zero temperatures; Zero-point energies; Exchange coupling; Magnetic couplings; Metal complexes; Structural relaxation; Transition metals
Año:2013
Volumen:557
Página de inicio:110
Página de fin:113
DOI: http://dx.doi.org/10.1016/j.cplett.2012.12.013
Título revista:Chemical Physics Letters
Título revista abreviado:Chem. Phys. Lett.
ISSN:00092614
CODEN:CHPLB
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v557_n_p110_Melo

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Citas:

---------- APA ----------
Melo, J.I., Phillips, J.J. & Peralta, J.E. (2013) . Structural dependence of magnetic exchange coupling parameters in transition-metal complexes. Chemical Physics Letters, 557, 110-113.
http://dx.doi.org/10.1016/j.cplett.2012.12.013
---------- CHICAGO ----------
Melo, J.I., Phillips, J.J., Peralta, J.E. "Structural dependence of magnetic exchange coupling parameters in transition-metal complexes" . Chemical Physics Letters 557 (2013) : 110-113.
http://dx.doi.org/10.1016/j.cplett.2012.12.013
---------- MLA ----------
Melo, J.I., Phillips, J.J., Peralta, J.E. "Structural dependence of magnetic exchange coupling parameters in transition-metal complexes" . Chemical Physics Letters, vol. 557, 2013, pp. 110-113.
http://dx.doi.org/10.1016/j.cplett.2012.12.013
---------- VANCOUVER ----------
Melo, J.I., Phillips, J.J., Peralta, J.E. Structural dependence of magnetic exchange coupling parameters in transition-metal complexes. Chem. Phys. Lett. 2013;557:110-113.
http://dx.doi.org/10.1016/j.cplett.2012.12.013