Search results for "magnetic coupling"
showing 7 items of 37 documents
A heteropentanuclear oxalato-bridged [ReIV 4GdIII] complex: synthesis, crystal structure and magnetic properties
2012
The compound (NBu 4) 5[Gd III{Re IVBr 4(μ-ox)} 4(H 2O)]·H 2O (1), with intramolecular antiferromagnetic coupling, is the first Re(iv) system incorporating a 4f ion. © 2012 The Royal Society of Chemistry.
Nanosession: Spin Tunneling Systems
2013
Ferromagnetic kinetic exchange interaction in magnetic insulators
2020
The superexchange theory predicts dominant antiferromagnetic kinetic interaction when the orbitals accommodating magnetic electrons are covalently bonded through diamagnetic bridging atoms/groups. Here we show that explicit consideration of magnetic and (leading) bridging orbitals, together with the electron transfer between the former, reveals a strong ferromagnetic kinetic exchange contribution. First principle calculations show that it is comparable in strength with antiferromagnetic superexchange in a number of magnetic materials with diamagnetic metal bridges. In particular, it is responsible for a very large ferromagnetic coupling ($-10$ meV) between the iron ions in a Fe$^{3+}$-Co$^{…
New Route to Polynuclear Ni(II) and Cu(II) Complexes with Bridging Oxime Groups That Are Inaccessible by Conventional Preparations
2019
A series of new polynuclear complexes of divalent Ni and Cu with 2-cyano-2-oximino-acetic acid (later AACO2-) were obtained as the result of the ligand modification reaction in the process of complexation, using 2-cyano-2-oximino-acetates such as methyl- (later as MeCO), and ethyl- (as ECO later on). Synthesized compounds were characterized by spectroscopic methods, thermal analysis, magnetochemistry, and X-ray crystallography. Crystal data revealed the formation of the dimeric [Ni(AACO)(H2O)3]2·H2O (1), trimeric K2[Ni3(AACO)4(H2O)4]·4H2O (2), and K2[Cu3(AACO)4(H2O)4]·4H2O (3) complexes, with bridging NO-groups cyanoxime dianions. In the latter two compounds, the AACO2– anions adopt cis-arr…
Synthesis and characterization of new coordination compounds by the use of 2-pyridinemethanol and di- or tricarboxylic acids
2021
The development of synthetic approaches towards new coordination polymers has attracted significant interest due to their fascinating physical properties, as well as their use in a wide range of technological, environmental and biomedical applications. Herein, the initial combination of 2-pyridinemethanol (Hhmp) with 1,4-benzenedicarboxylic acid (H2bdc) or 1,3,5-benzenetricarboxylic acid (H3btc) has been proven a fruitful source of such new species providing access to five new coordination compounds, namely [M2(Hbtc)2(Hhmp)4]·DMF (M = CoII, 1·DMF;NiII, 2·DMF), [Ni(bdc)(Hhmp)2]n·4H2O (3·4H2O), [Zn2(bdc)(hmp)2]n·DMF (4·DMF) and [Fe3(bdc)3(Hhmp)2]n (5). 4·DMF and 5 are the first metal–organic …
Nuevos materiales moleculares de hierro(II) multipropiedad basados en el fenómeno de transición de espín
2017
En esta Tesis Doctoral se presenta la síntesis y caracterización de una serie de materiales multifuncionales de FeII que tienen como denominador común el fenómeno de transición de espín (TS). El objetivo general es investigar sinergias entre la TS y otra propiedad fisicoquímica mediante el estudio de su estructura molecular y sus propiedades magnéticas y calorimétricas, entre otras. En el Capítulo Uno se exponen los conceptos más relevantes del fenómeno TS en el cual los centros TS experimentan una conversión de espín HS↔LS (HS: estado de espín alto, LS: estado de espín bajo) en respuesta a un estímulo externo tal como temperatura, presión, luz o la presencia de analitos. En particular, una…
Calculation of magnetic coupling constants with hybrid density functionals
2013
The currently available computational methods for the calculation of magnetic coupling constants with density functional theory have been reviewed. These methods include modern approximations to the exchangecorrelation functional, such as hybrid, range-separated and double-hybrid functionals, as well as approaches to treat the severe spin symmetry problems encountered in density functional calculations of magnetic interactions. In addition to the commonly used unrestricted Kohn–Sham formalism, density functional methods based on multireference wave functions and ensemble densities are also discussed. Performance of these models based on various studies has been summarized. The results indic…