Theoretical description of the magnetic properties of μ3- hydroxo bridged trinuclear copper(II) complexes

Walter Cañon-Mancisidor, Evgenia Spodine, Veronica Paredes-Garcia, Diego Venegas-Yazigi

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

1 Cita (Scopus)

Resumen

A theoretical study of the magnetic properties, using density functional theory, of a family of trinuclear μ3-OH copper(II) complexes reported in the literature is presented. The reported X-ray crystal structures of [Cu33-OH)(aat)3(H2O) 3](NO3)2·H2O (HUKDUM), where aat: 3-acetylamine-1,2,4-triazole; [Cu33-OH)(aaat) 3(H2SO4)(HSO4)(H2O)] (HUKDOG), where aaat: 3-acetylamine-5-amine-1,2,4-triazole; [Cu 33-OH)(PhPyCNO)3(tchlphac)2] (HOHQUR), where PhPyCNO: phenyl 2-pyridyl-ketoxime and tchlphac: acid 2,4,5-trichlorophenoxyacetic; [Cu33-OH)(PhPyCNO) 3(NO3)2(CH3OH)] (ILEGEM); [Cu 33-OH)(pz)3(Hpz)3(ClO 4)2] (QOPJIP), where Hpz = pyrazole; [Cu 33-OH)(pz)3(Hpz)(Me3CCOO) 2]â̂™2Me3CCOOH (DEFSEN) and [Cu 33-OH)(8-amino-4-methyl-5-azaoct-3-en-2-one) 3][CuI3] (RITXUO), were used in the calculations. The magnetic exchange constants were calculated using the broken-symmetry approach. The calculated J values are for HUKDUM J1 = -68.6 cm-1, J2 = -69.9 cm-1, J3 = -70.4 cm-1; for HUKDOG, J1 = -73.5 cm-1, J2 = -58.9 cm -1, J3 = -62.1 cm-1; for HOHQUR J1 = -128.3 cm-1, J2 = -134.1 cm-1, J3 = -120.4 cm-1; for ILEGEM J1 = -151.6 cm-1, J2 = -173.9 cm-1, J3 = -186.9 cm-1; for QOPJIP J1 = -118.3 cm-1, J2 = -106.0 cm-1, J3 = -120.6 cm-1; for DEFSEN J 1 = -74.9 cm-1, J2 = -64.0 cm-1, J3 = -57.7 cm-1 and for RITXUO J1 = -10.9 cm-1, J2 = +14.3 cm-1, J3 = -35.4 cm-1. The Kahn-Briat model was used to correlate the calculated magnetic properties with the overlap of the magnetic orbitals. Spin density surfaces show that the delocalization mechanism is predominant in all the studied compounds. [Figure not available: see fulltext.]

Idioma originalInglés
Páginas (desde-hasta)2835-2844
Número de páginas10
PublicaciónJournal of Molecular Modeling
Volumen19
N.º7
DOI
EstadoPublicada - jul 2013

Áreas temáticas de ASJC Scopus

  • Química física y teórica
  • Informática aplicada
  • Teoría computacional y matemáticas
  • Catálisis
  • Química orgánica
  • Química inorgánica

Huella

Profundice en los temas de investigación de 'Theoretical description of the magnetic properties of μ3- hydroxo bridged trinuclear copper(II) complexes'. En conjunto forman una huella única.

Citar esto