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130 Newest Publications about the topic magnetic couplings


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Magnetostructural correlation in isolated trinuclear iron(III) oxo acetate complexes

06-Jun-2018 | Johannes Lang; Joachim Hewer; Jonathan Meyer; Jonas Schuchmann; Christoph van Wullen; Gereon Niedner-Schatterburg, Physical Chemistry Chemical Physics, 2018

We elucidate the correlation between geometric structures and magnetic couplings in trinuclear iron(III) oxo acetate complexes [Fe3O(OAc)6(Py)n]+ (n = 0,1,2,3) when isolated and trapped as gaseous ions. Structural information arises from Infra Red – Multiple Photon Dissociation (IR-MPD) and ...


Identifying the Ground State Geometry of a MoN2 Sheet through a Global Structure Search and Its Tunable p-Electron Half-Metallicity

03-Oct-2017 | Cunzhi Zhang; Junyi Liu; Haoming Shen; Xin-Zheng Li; Qiang Sun, Chemistry of Materials, 2017

MoN2 and MoS2 sheets are representatives of two-dimensional transition metal dinitrides and dichalcogenides, respectively. Their similarity in atomic ratios misled people to make an incorrect assumption in previous studies that the former adopts the geometry of the latter. However, compared with ...


New structures for the 3d‐5d‐4f heterotrimetallic complexes: Synthesis, structures and magnetic properties

20-Jul-2017 | Xiaoping Shen, Hongbo Zhou, Kang Wu, Rongyao Dong, Yashu Liu, European Journal of Inorganic Chemistry, 2017

Three new 3d‐5d‐4f heterotrimetallic complexes, [{Cu2(L)2Nd(H2O)}{W(CN)8}]n*2nH2O*nCH3CN(1), [{Cu2(L)2Sm(H2O)}{W(CN)8}]n*3nH2O(2) and [{Cu(L)Dy(H2O)5}{W(CN)8}]*2H2O(3) (L = N, N'‐ethylenebis(3‐methoxysalicylideneiminato) dianion) have been prepared and characterized both structurally and ...


Determination of Radical–Radical Distances in Light‐Active Proteins and Their Implication for Biological Magnetoreception

19-Jun-2017 | Daniel Nohr, Bernd Paulus, Ryan Rodriguez, Asako Okafuji, Robert Bittl, Erik Schleicher, Stefan Weber, Angewandte Chemie International Edition, 2017

Abstract Light‐generated short‐lived radial pairs have been suggested to play pivotal roles in cryptochromes and photolyases. Chryptochromes are very probably involved in magnetic compass sensing in migratory birds and the magnetic‐field‐dependent behavior of insects. We examined ...


Diradicalized biphenyl derivative carbon-based material molecules: exploring the tuning effects on magnetic couplings

14-Feb-2017 | Yiwei Feng; Fengying Zhang; Xinyu Song; Yuxiang Bu, Physical Chemistry Chemical Physics, 2017

While the conductance behavior of carbon-based couplers has been successfully investigated, insight into the magnetic properties of such carbon-based molecule coupled diradical systems is still scarce, and especially the structural effect of such couplers on the magnetic properties is poorly ...


Magneto-Structural Analysis of Iron(III) Keggin Polyoxometalates

07-Feb-2017 | Nuno A. G. Bandeira; Omid Sadeghi; Toby J. Woods; Yuan-Zhu Zhang; Jürgen Schnack; Kim Dunbar; May Nyman; Carles Bo, Journal of Physical Chemistry A, 2017

A computational study and magnetic susceptibility measurements of three homonuclear Fe(III) Keggin structures are herein presented: the [FeO4@Fe12F24(μ–OCH3)12]5– anion (1), the [Bi6{FeO4@Fe12O12(OH)12}(μ-O2CCCl3)12]+ cation (2) and its polymorph [Bi6{FeO4@Fe12O12(OH)10(H2O)2}(μ-O2CCF3)10]3+ (3). ...


Two Dimensional Antiferromagnetic Chern Insulator: NiRuCl6

23-Sep-2016 | P. Zhou; C. Q. Sun; L. Z. Sun, Nano Letters, 2016

Density functional theory (DFT) and Berry curvature calculations show that quantum anomalous Hall effect (QAHE) can be realized in two-dimensional(2D) antiferromagnetic (AFM) NiRuCl6. The results indicate that NiRuCl6 behaves as an AFM Chern insulator and its spin-polarized electronic structure ...


Heterotrimetallic CuII(L)–LnIII–MIII (M = Cr, Fe; Ln = Pr, Nd, Sm, Gd) Complexes Ranging from 0D Clusters to 1D Chains and 2D Networks: Syntheses, Structures, and Magnetism

21-Sep-2016 | Hongbo Zhou, Chao Chen, Kang Wu, Yashu Liu, Xiaoping Shen, European Journal of Inorganic Chemistry, 2016

Four heterotrimetallic complexes, {[Cu(L)Pr(H2O)4][Fe(CN)6]}2·2CH3OH·5H2O (1), {[Cu(L)Nd(H2O)4][Fe(CN)6]}2·CH3OH·6H2O (2), {[Cu(L)Sm (H2O)4][Cr(CN)6]·CH3OH·3H2O}n (3), and {[Cu(L)Gd(H2O)3][Fe(CN)6]·CH3OH·0.5CH3CN·2H2O}n [4; L = N,N′‐ethylenebis(3‐methoxysalicylideneiminato) dianion] were ...


High-Frequency 13C and 29Si NMR Chemical Shifts in Diamagnetic Low-Valence Compounds of TlI and PbII: Decisive Role of Relativistic Effects

28-Jan-2016 | Jan Vícha; Radek Marek; Michal Straka, Inorganic Chemistry, 2016

The 13C and 29Si NMR signals of ligand atoms directly bonded to TlI or PbII heavy-element centers are predicted to resonate at very high frequencies, up to 400 ppm for 13C and over 1000 ppm for 29Si, outside the typical experimental NMR chemical-shift ranges for a given type of nuclei. The large ...


Study of the π‐π Stacking Interactions and Aromaticity in Polycyclic Aromatic Hydrocarbons and DNA/RNA Bases Complexes

10-Dec-2015 | Cristina Trujillo, Goar Sanchez-Sanz, ChemPhysChem, 2015

We have analysed the interactions and aromaticity electron density delocalisation observed in π‐π complexes between phenalenyl radical and acenaphthylene, and the DNA and RNA nucleobases (adenine, guanine, cytosine, thymine and uracil). Interaction energies have been obtained a M06‐2X ...


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