Structural dependence of magnetic exchange coupling parameters in transition-metal complexes
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...
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00092614_v557_n_p110_Melo |
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todo:paper_00092614_v557_n_p110_Melo2023-10-03T14:08:31Z Structural dependence of magnetic exchange coupling parameters in transition-metal complexes Melo, J.I. Phillips, J.J. Peralta, J.E. 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 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. Fil:Melo, J.I. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Peralta, J.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00092614_v557_n_p110_Melo |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
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R-134 |
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
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 |
| spellingShingle |
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 Melo, J.I. Phillips, J.J. Peralta, J.E. Structural dependence of magnetic exchange coupling parameters in transition-metal complexes |
| topic_facet |
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 |
| description |
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. |
| format |
JOUR |
| author |
Melo, J.I. Phillips, J.J. Peralta, J.E. |
| author_facet |
Melo, J.I. Phillips, J.J. Peralta, J.E. |
| author_sort |
Melo, J.I. |
| title |
Structural dependence of magnetic exchange coupling parameters in transition-metal complexes |
| title_short |
Structural dependence of magnetic exchange coupling parameters in transition-metal complexes |
| title_full |
Structural dependence of magnetic exchange coupling parameters in transition-metal complexes |
| title_fullStr |
Structural dependence of magnetic exchange coupling parameters in transition-metal complexes |
| title_full_unstemmed |
Structural dependence of magnetic exchange coupling parameters in transition-metal complexes |
| title_sort |
structural dependence of magnetic exchange coupling parameters in transition-metal complexes |
| url |
http://hdl.handle.net/20.500.12110/paper_00092614_v557_n_p110_Melo |
| work_keys_str_mv |
AT meloji structuraldependenceofmagneticexchangecouplingparametersintransitionmetalcomplexes AT phillipsjj structuraldependenceofmagneticexchangecouplingparametersintransitionmetalcomplexes AT peraltaje structuraldependenceofmagneticexchangecouplingparametersintransitionmetalcomplexes |
| _version_ |
1807317117717970944 |