TY - JOUR
T1 - A theoretical study of the super exchange mechanism and magneto-structural relationships in the [Mn(III)2(μ-F)F4(Me3tacn)2](PF6) coordination compound
AU - Montenegro-Pohlhammer, Nicolás
AU - Páez-Hernández, Dayán
AU - Calzado, Carmen J.
AU - Arratia-Pérez, Ramiro
N1 - Funding Information:
This work has been supported by the Grants FONDECYT No. 1180017 and 1150629. N. M. P. acknowledges CONICYT/ Doctorado Nacional 21150012 for their PhD fellowship. C. J. C. acknowledges the financial support provided by the Ministerio de Economía y Competitividad (Spain) and FEDER funds through the project CTQ-2015-69019-P (MINECO/FEDER).
PY - 2018/8/21
Y1 - 2018/8/21
N2 - A detailed theoretical study of the electronic structure and magnetic properties of a dinuclear Mn(iii) complex, [Mn(iii)2(μ-F)F4(Me3tacn)2] (complex 1), with a single fluoride bridge is reported. DFT and wavefunction based calculations have been employed to evaluate the zero field splitting parameters D and E of Mn(iii) and to determine the nature of the magnetic interaction between metallic centers, characterized by the exchange coupling constant J. Additionally, the magnetostructural correlations of two model complexes designed from complex 1 have been analyzed. Finally, the Hay-Thibeault-Hoffmann (HTH) model was employed to obtain further insight into the mechanisms involved in magnetic coupling in magnetostructural analysis.
AB - A detailed theoretical study of the electronic structure and magnetic properties of a dinuclear Mn(iii) complex, [Mn(iii)2(μ-F)F4(Me3tacn)2] (complex 1), with a single fluoride bridge is reported. DFT and wavefunction based calculations have been employed to evaluate the zero field splitting parameters D and E of Mn(iii) and to determine the nature of the magnetic interaction between metallic centers, characterized by the exchange coupling constant J. Additionally, the magnetostructural correlations of two model complexes designed from complex 1 have been analyzed. Finally, the Hay-Thibeault-Hoffmann (HTH) model was employed to obtain further insight into the mechanisms involved in magnetic coupling in magnetostructural analysis.
UR - http://www.scopus.com/inward/record.url?scp=85051461793&partnerID=8YFLogxK
U2 - 10.1039/c8nj02793e
DO - 10.1039/c8nj02793e
M3 - Article
AN - SCOPUS:85051461793
SN - 1144-0546
VL - 42
SP - 13847
EP - 13855
JO - New Journal of Chemistry
JF - New Journal of Chemistry
IS - 16
ER -