Artículos de revistas
Structural dependence of magnetic exchange coupling parameters in transition-metal complexes
Fecha
2013-02-05Registro en:
Melo, Juan Ignacio; Phillips, Jordan J.; Peralta, Juan E.; Structural dependence of magnetic exchange coupling parameters in transition-metal complexes; Elsevier; Chemical Physics Letters; 557; 5-2-2013; 110-113
0009-2614
Autor
Melo, Juan Ignacio
Phillips, Jordan J.
Peralta, Juan E.
Resumen
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.