scholarly journals Magnetic anisotropy of a CoII single ion magnet with distorted trigonal prismatic coordination: theory and experiment

2016 ◽  
Vol 18 (43) ◽  
pp. 30135-30143 ◽  
Author(s):  
Yan Peng ◽  
Tilmann Bodenstein ◽  
Karin Fink ◽  
Valeriu Mereacre ◽  
Christopher E. Anson ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Magnetic Anisotropy ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Coordination Geometry ◽  
Coordination Theory ◽  
Trigonal Prismatic Coordination ◽  
Trigonal Prismatic ◽  
Theory And Experiment

The single-ion magnetic properties of a trigonal-prismatic Co(ii) complex (left) are explored experimentally as well as analysed with respect to the coordination geometry by quantum chemical ab initio methods.

Aquabis(4-formylbenzoato)-κ2 O,O′;κO-(1,10-phenanthroline-κ2 N,N′)cadmium(II)

2007 ◽  
Vol 63 (11) ◽  
pp. m2694-m2694 ◽  
Author(s):  
Zhao-Peng Deng ◽  
Shan Gao ◽  
Li-Hua Huo ◽  
Hui Zhao
Keyword(s):  
Hydrogen Bonding ◽  
Layer Structure ◽  
Title Complex ◽  
Coordination Geometry ◽  
Two Dimensional ◽  
Complex Molecules ◽  
Hydrogen Bonding Interactions ◽  
Trigonal Prismatic Coordination ◽  
Phenanthroline Ligand ◽  
Trigonal Prismatic

The CdII atom in the title complex, [Cd(C8H5O3)2(C12H8N2)(H2O)], is coordinated by three O atoms of two formylbenzoate ligands, two N atoms of a 1,10-phenanthroline ligand and one water molecule, giving rise to a trigonal–prismatic coordination geometry. Adjacent complex molecules are linked into a two-dimensional layer structure via hydrogen-bonding interactions.

scholarly journals Poly[diaqua(μ5-1H-imidazole-4,5-dicarboxylato)(μ4-1H-imidazole-4,5-dicarboxylato)trisilver(I)ytterbium(III)]

2012 ◽  
Vol 68 (8) ◽  
pp. m1073-m1074
Author(s):  
Si-Ming Zhu
Keyword(s):  
Hydrogen Bonding ◽  
Three Dimensional ◽  
The Other ◽  
Water Molecules ◽  
Coordination Geometry ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Hydrogen Bonding Interactions ◽  
Trigonal Prismatic Coordination ◽  
Trigonal Prismatic

The asymmetric unit of the title compound, [Ag3Yb(C5HN2O4)2(H2O)2]n, contains three AgIions, one YbIIIion, two imidazole-4,5-dicarboxylate ligands and two coordinating water molecules. The YbIIIatom is eight-coordinated, in a bicapped trigonal prismatic coordination geometry, by six O atoms from three imidazole-4,5-dicarboxylate ligands and two coordinating water molecules. The two-coordinated AgIions exhibit three types of coordination environments. One AgIatom is bonded to two N atoms from two different imidazole-4,5-dicarboxylate ligands. The other two AgIatoms are each coordinated by one O atom and one N atom from two different imidazole-4,5-dicarboxylate ligands. These metal coordination units are connected by bridging imidazole-4,5-dicarboxylate ligands, generating a two-dimensional heterometallic layer. These layers are stacked along theaaxisviaO—H...O hydrogen-bonding interactions to generate a three-dimensional framework.

scholarly journals How to link theory and experiment for single-chain magnets beyond the Ising model: magnetic properties modeled from ab initio calculations of molecular fragments

2019 ◽  
Vol 10 (40) ◽  
pp. 9189-9202 ◽  
Author(s):  
Michael Böhme ◽  
Winfried Plass
Keyword(s):  
Magnetic Properties ◽  
Ising Model ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Single Chain ◽  
Molecular Fragments ◽  
Link Theory ◽  
Theory And Experiment ◽  
Single Chain Magnets ◽  
Magnetic Chains

Properties of 1D periodic magnetic chains can be described on the basis of results from ab initio multi-reference calculations performed for individual spin centers, which provides a basis for investigations on their dynamic magnetic properties.

Engineering magnetic anisotropy and magnetization switching in multilayers by strain

2017 ◽  
Vol 19 (5) ◽  
pp. 4125-4130 ◽  
Author(s):  
Kun Tao ◽  
Pengfei Liu ◽  
Qing Guo ◽  
Liya Shen ◽  
Desheng Xue ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Magnetic Anisotropy ◽  
Ab Initio ◽  
Metallic Multilayers ◽  
Magnetization Switching

The effect of the strain on the magnetic properties of metallic multilayers has been investigated by ab initio studies.

scholarly journals Poly[[aquabis(μ3-isonicotinato-κ3O:O′:N)tris(μ2-isonicotinato-κ3O,O′:N)(nitrato-κO)bis(μ4-oxalato-κ6O1,O2:O2:O1′,O2′:O1′)dierbium(III)tetrasilver(I)] tetrahydrate]

2009 ◽  
Vol 65 (6) ◽  
pp. m676-m677
Author(s):  
Yan-Mei Wen ◽  
Tian-Jun Feng ◽  
Li-Xin He
Keyword(s):  
Crystal Structure ◽  
Coordination Polymer ◽  
Three Dimensional ◽  
The Other ◽  
Coordination Geometry ◽  
Inversion Center ◽  
Oxalate Ligand ◽  
Trigonal Prismatic Coordination ◽  
Coordination Framework ◽  
Trigonal Prismatic

In the title coordination polymer, {[Ag4Er2(C6H4NO2)5(C2O4)2(NO3)(H2O)]·4H2O}n, each ErIIIatom is coordinated in a bicapped trigonal–prismatic coordination geometry by three O atoms from two isonicotinate (IN) ligands, four O atoms from two oxalate ligands and one O atom from either a nitrate ion or a water molecule, both of which are half-occupied over the same site. One AgIatom has a Y-shaped geometry defined by one N atom from one IN ligand, one O atom from another IN ligand and one O atom from an oxalate ligand. The other AgIatom is coordinated by two IN ligands and one O atom from an oxalate ligand. One of the IN ligands is disordered over an inversion center and forms a bridge between two centrosymmetric AgIions. Due to the disorder, this IN ligand coordinates to the Ag atom through either the pyridyl N or the carboxylate O atoms. The IN and oxalate ligands link the Er and Ag atoms into a three-dimensional coordination framework. O—H...O and C—H...O hydrogen bonds are observed in the crystal structure.

Structural Systematics of Lanthanide(III) Picrate Solvates: Adducts of the Carboxamide Ligands Dimethylacetamide and N-Methylpyrrolidinone

2020 ◽  
Vol 73 (6) ◽  
pp. 488
Author(s):  
Eric J. Chan ◽  
Jack M. Harrowfield ◽  
Brian W. Skelton ◽  
Alexandre N. Sobolev ◽  
Allan H. White
Keyword(s):  
Related Species ◽  
Molecular Form ◽  
Donor Ligands ◽  
Similar Species ◽  
Coordination Geometry ◽  
Marked Contrast ◽  
Trigonal Prismatic Coordination ◽  
Trigonal Prismatic ◽  
Alcohol Alcohol

The carboxamide-O donor ligands dimethylacetamide (dma) and N-methylpyrrolidinone (nmp) form complexes of lanthanide picrates, Ln(pic)3, of stoichiometry Ln(pic)3(carboxamide)3 in a remarkable variety of phases. Complexes [Ln(pic)3(dma)3], Ln=La, Ce, Nd, Sm, Gd, Yb, Lu, and Y, adopt the 9-coordinate molecular form of tricapped trigonal-prismatic coordination geometry seen to predominate, as two stereoisomers, in related species involving dimethylsulfoxide (dmso), trimethylphosphate (tmp), and hexamethylphosphoramide (hmpa) but as four different phases (depending on Ln), none of which is the same as for the previously known La complex. For Ln=Pr, 9-coordinate species of composition [Pr(pic)3(dma)2(alcohol)] (alcohol=ethanol and propan-2-ol) have been characterised and a low quality determination indicates that a similar species (with propan-2-ol) is formed by Y. For nmp, the composition [Ln(pic)3(nmp)3] is maintained across the series for Ln=La, Ce, Pr, Nd, Gd, Er, Tm, Yb, and Lu but 9-coordination is not for Ln=Er, Tm, Yb, and Lu. A decreased coordination there is a result of one or two picrate ligands acting as phenoxide-O donors only, a marked contrast with the analogous Ln(pic)3 complexes with dmso, tmp, hmpa, and dma, where picrate chelation is universal, but with some parallel to related ScIII complexes. Several polymorph pairs can be identified among the nmp complexes.

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