Discrete versus 1D compounds based on pentagonal bipyramid coordination geometries: a matter of solubility?

2021 ◽  
Author(s):  
Celine Pichon ◽  
Carine Duhayon ◽  
Emilie Delahaye ◽  
Jean-Pascal Sutter
Keyword(s):  
Pentagonal Bipyramid

Seeking Magneto-Structural Correlations in Easily Tailored Pentagonal Bipyramid Dy(III) Single-Ion Magnets

2019 ◽  
Author(s):  
Guo-Zhang Huang ◽  
Ze-Yu Ruan ◽  
Jie-Yu Zheng ◽  
Yan-Cong Chen ◽  
Si-Guo Wu ◽  
...  
Keyword(s):  
Single Molecule ◽  
Structural Engineering ◽  
Magnetic Hysteresis ◽  
Sweep Rate ◽  
Coordination Bond ◽  
Pentagonal Bipyramid ◽  
Single Molecule Magnets ◽  
Crystal Field Theory ◽  
Bond Angles ◽  
Axial Coordination

<p><a></a>Controlling molecular magnetic anisotropy via structural engineering is delicate and fascinating, especially for single-molecule magnets (SMMs). Herein a family of dysprosium single-ion magnets (SIMs) sitting in pentagonal bipyramid geometry have been synthesized with the variable-size terminal ligands and counter anions, through which the subtle coordination geometry of Dy(III) can be finely tuned based on the size effect. The effective energy barrier (Ueff) successfully increases from 439 K to 632 K and the magnetic hysteresis temperature (under a 200 Oe/s sweep rate) raises from 11 K to 24 K. Based on the crystal-field theory, a semi-quantitative magneto-structural correlation deducing experimentally for the first time is revealed that the Ueff is linearly proportional to the structural-related value S2<sup>0</sup> corresponding to the axial coordination bond lengths and the bond angles. Through the evaluation of the remanent magnetization from hysteresis, quantum tunneling of magnetization (QTM) is found to exhibit negative correlation with the structural-related value S<sub>tun</sub> corresponding to the axial coordination bond angles.<br></p>

scholarly journals Stability and magnetic properties of isomorphous substituted Si7-xMnx+

2018 ◽  
Vol 56 (1) ◽  
pp. 64
Author(s):  
Nguyen Thanh Tung ◽  
Nguyen Thi Mai ◽  
Ngo Tuan Cuong
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Magnetic Moment ◽  
Density Functional ◽  
Basis Set ◽  
Pentagonal Bipyramid ◽  
Functional Theory ◽  
Electronic Configurations ◽  
Method Of Density Functional ◽  
Optimized Geometries

The optimized geometries, stability, and magnetic properties of cationic clusters Si7+, Si6Mn+, and Si5Mn2+ have been determined by the method of density functional theory using the B3P86/6-311+G(d) functional/basis set. Their electronic configurations have been analyzed to understand the influence of substituting Si atoms by Mn atoms on the structural and magnetic aspects of Si7+. It is shown that the manganese dopant does not alter the structure of the silicon host but significantly changes its stability and magnetism. In particular, while the magnetic moment of Si7+ is 1 mB, Si5Mn2+ exhibits a strong magnetic moment of 9 mB and that of Si6Mn+ takes a relatively high value of 4 mB. Among studied clusters, the pentagonal bipyramid Si5Mn2+ is assigned as the most stable one.

Isomorphous rare-earth bis[bis(2,6-diisopropylphenyl)phosphate] complexes and their self-assembly into two-dimensional frameworks by intramolecular hydrogen bonds

2017 ◽  
Vol 73 (10) ◽  
pp. 820-827 ◽  
Author(s):  
Mikhail E. Minyaev ◽  
Ilya E. Nifant'ev ◽  
Alexander N. Tavtorkin ◽  
Sof'ya A. Korchagina ◽  
Shadana Sh. Zeynalova ◽  
...  
Keyword(s):  
Rare Earth ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Self Assembly ◽  
Pentagonal Bipyramid ◽  
Crystallographic Axis ◽  
Nitrate Anion ◽  
Two Dimensional ◽  
Space Group ◽  
Intramolecular Hydrogen

The crystal structures of rare-earth diaryl- or dialkylphosphate derivatives are poorly explored. Crystals of bis[bis(2,6-diisopropylphenyl)phosphato-κO]chloridotetrakis(methanol-κO)neodymium methanol disolvate, [Nd(C24H34O4P)Cl(CH4O)4]·2CH3OH, (1), and of the lutetium, [Lu(C24H34O4P)Cl(CH4O)4]·2CH3OH, (2), and yttrium, [Y(C24H34O4P)Cl(CH4O)4]·2CH3OH, (3), analogues have been obtained by reactions between lithium bis(2,6-diisopropylphenyl)phosphate and LnCl3(H2O)6 (in a 2:1 ratio) in methanol. Compounds (1)–(3) crystallize in the C2/c space group. Their crystal structures are isomorphous. The molecule possesses C 2 symmetry with a twofold crystallographic axis passing through the Ln and Cl atoms. The bis(2,6-diisopropylphenyl)phosphate ligands all display a κ1 O-monodentate coordination mode. The coordination polyhedron for the metal atom [coordination number (CN) = 7] is a distorted pentagonal bipyramid. Each [Ln{O2P(O-2,6-iPr2C6H3)2}2Cl(CH3OH)4] molecular unit exhibits two intramolecular O—H...O hydrogen bonds, forming six-membered rings, and two intramolecular O—H...Cl interactions, forming four-membered rings. Intermolecular O—H...O hydrogen bonds connect each unit via four noncoordinating methanol molecules with four other units, forming a two-dimensional hydrogen-bond network. Crystals of bis[bis(2,6-diisopropylphenyl)phosphato-κO]tetrakis(methanol-κO)(nitrato-κ2 O,O′)neodymium methanol disolvate, [Nd(C24H34O4P)(NO3)(CH4O)4]·2CH3OH, (4), have been obtained in an analogous manner from NdCl3(H2O)6. Compound (4) also crystalizes in the C2/c space group. Its crystal structure is similar to those of (1)–(3). The κ2 O,O′-bidentate nitrate anion is disordered over a twofold axis, being located nearly on it. Half of the molecule is crystallographically unique (CNNd = 8). Unlike (1)–(3), complex (4) exhibits disorder of all three methanol molecules, one isopropyl group of the phosphate ligand and the NO3 − ligand. The structure of (4) displays intra- and intermolecular O—H...O hydrogen bonds similar to those in (1)–(3). Compounds (1)–(4) represent the first reported mononuclear bis[bis(diaryl/dialkyl)phosphate] rare-earth complexes.

Synthesis, crystal structure, and quantum mechanical studies regarding a new metal–organic complex based on Cd (II)

2021 ◽  
Author(s):  
zohreh razmara ◽  
Fereshteh Shiri ◽  
Pouya Karimi ◽  
Marek Necas
Keyword(s):  
Three Dimensional ◽  
Pentagonal Bipyramid ◽  
Quantum Mechanical ◽  
Water Molecules ◽  
Organic Complex ◽  
Polymeric Networks ◽  
Metal Organic Complex ◽  
Metal Organic ◽  
Coordinated Water ◽  
Mechanical Studies

Abstract A novel metal-organic complex formulated as [Cd (phen)(dipic) (H2O)2]. 3 H2O (phen = 1, 10-phenanthroline; dipic2−= pyridine-2,6-dicarboxylate) has been hydrothermally synthesized at 150°C for 48h. The structure of Cd complex was characterized by elemental analysis, Fourier-transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), thermogravimetric analysis (TGA), differential thermal analysis (DTA), and single-crystal X-ray diffraction (SC-XRD). The crystal system of Cd complex is monoclinic with space group C 2/c. The pentagonal bipyramid (seven coordinate) around Cd2+ center filled by two terminal water ligands, one 1,10-phenanthroline, and one pyridine-2,6-dicarboxylate anion. Extensive O–H···O hydrogen bonding interactions involving all coordinated water molecules, dipicolinate oxygens, and crystallization water molecules further stabilize the complex units by linking them to form three-dimensional polymeric networks. Indeed, quantum mechanical studies were performed to understand effective factors on stability of the Cd(II) complex.

Cyano-Bridged Fe(II)–Cr(III) Single-Chain Magnet Based on Pentagonal Bipyramid Units: On the Added Value of Aligned Axial Anisotropy

2018 ◽  
Vol 140 (24) ◽  
pp. 7698-7704 ◽  
Author(s):  
Céline Pichon ◽  
Nicolas Suaud ◽  
Carine Duhayon ◽  
Nathalie Guihéry ◽  
Jean-Pascal Sutter
Keyword(s):  
Added Value ◽  
Pentagonal Bipyramid ◽  
Single Chain

Pentagonal-Bipyramid Ln(III) Complexes Exhibiting Single-Ion-Magnet Behavior: A Rational Synthetic Approach for a Rigid Equatorial Plane

2018 ◽  
Vol 57 (5) ◽  
pp. 2398-2401 ◽  
Author(s):  
Arun Kumar Bar ◽  
Pankaj Kalita ◽  
Jean-Pascal Sutter ◽  
Vadapalli Chandrasekhar
Keyword(s):  
Equatorial Plane ◽  
Pentagonal Bipyramid ◽  
Synthetic Approach

Lussierite, a new sodium uranyl sulfate mineral with bidentate UO7–SO4linkage from the Blue Lizard mine, San Juan County, Utah, USA

2019 ◽  
Vol 83 (6) ◽  
pp. 799-808 ◽  
Author(s):  
Anthony R. Kampf ◽  
Travis A. Olds ◽  
Jakub Plášil ◽  
Barbara P. Nash ◽  
Joe Marty
Keyword(s):  
Pentagonal Bipyramid ◽  
New Mineral ◽  
San Juan ◽  
Charge Balance ◽  
Uranyl Sulfate ◽  
Wavelength Dispersive Spectroscopy ◽  
X Ray ◽  
Mohs Hardness ◽  
San Juan County ◽  
Pale Green

AbstractThe new mineral lussierite (IMA2018-101), Na10[(UO2)(SO4)4](SO4)2(H2O)3, was found in the Blue Lizard mine, San Juan County, Utah, USA, where it occurs as pale green–yellow prisms or blades in a secondary assemblage with belakovskiite, ferrinatrite, halite, ivsite, metavoltine and thénardite. The streak is white and the fluorescence is bright cyan under 365 nm ultraviolet light. Crystals are transparent with vitreous lustre. The tenacity is brittle, the Mohs hardness is 2½, the fracture is irregular and no cleavage was observed. The mineral is easily soluble in H2O and has a measured density of 2.87(2) g cm–3. Lussierite is optically biaxial (+), with α = 1.493(1), β = 1.505(1) and γ = 1.518(1) (white light); 2Vmeas.= 88(1)°; dispersion isr>v, moderate; pleochroism:X= colourless,YandZ= green yellow (X<Y≈Z); optical orientation:X=b,Z∧a= 44° in obtuse β. Electron microprobe analyses (wavelength-dispersive spectroscopy mode) provided Na10(U0.99O2)(S1.00O4)6·3H2O (+0.06 H for charge balance). The five strongest X-ray powder diffraction lines are [dobsÅ(I)(hkl)]: 6.69(95)($\bar{1}$11,130), 4.814(100)(150,002,060), 3.461(83)(171,$\bar{2}$02), 2.955(81)(113,330) and 2.882(74)($\bar{1}$91,311,191,0·10·0). Lussierite is monoclinic,Cc,a= 9.3134(4),b= 28.7501(11),c= 9.6346(7) Å, β = 93.442(7)°,V= 2575.1(2) Å3andZ= 4. The structure (R1= 0.0298 for 5202I> 2σI) contains a [(UO2)(SO4)4]6–uranyl sulfate cluster in which one SO4tetrahedron shares an edge (bidentate linkage) with the UO7pentagonal bipyramid. The uranyl sulfate clusters occur in layers and are linked through a complex network of bonds involving Na+cations, isolated SO4tetrahedra and isolated H2O groups.

Seeking magneto-structural correlations in easily tailored pentagonal bipyramid Dy(III) single-ion magnets

2020 ◽  
Vol 63 (8) ◽  
pp. 1066-1074 ◽  
Author(s):  
Guo-Zhang Huang ◽  
Ze-Yu Ruan ◽  
Jie-Yu Zheng ◽  
Yan-Cong Chen ◽  
Si-Guo Wu ◽  
...  
Keyword(s):  
Pentagonal Bipyramid

catena-Poly[[di-μ2-aqua-hexaaquabis(μ3-4-oxidopyridine-2,6-dicarboxylato)trimanganese(II)] trihydrate]: a new one-dimensional coordination polymer based on a trinuclear MnIIcomplex of chelidamic acid

2013 ◽  
Vol 69 (10) ◽  
pp. 1140-1143 ◽  
Author(s):  
Masoud Mirzaei ◽  
Hossein Eshtiagh-Hosseini ◽  
Zahra Karrabi ◽  
Behrouz Notash
Keyword(s):  
Coordination Polymer ◽  
Hydrogen Bonds ◽  
Water Clusters ◽  
Repeat Unit ◽  
Three Dimensional ◽  
Pentagonal Bipyramid ◽  
Bridging Ligands ◽  
One Dimensional ◽  
Chelidamic Acid ◽  
Dimensional Network

4-Hydroxypyridine-2,6-dicarboxylic acid (chelidamic acid, hypydc[H]H2) reacts with MnCl2·2H2O in the presence of piperazine in water to afford the title complex, {[Mn3(C7H2NO5)2(H2O)8]·3H2O}nor {[Mn3(hypydc)2(H2O)8]·3H2O}n. This compound is a one-dimensional coordination polymer, with the twofold symmetric repeat unit containing three metal centres. Two different coordination geometries are observed for the two independent MnIImetal centres,viz.a distorted pentagonal bipyramid and a distorted octahedron. The 4-oxidopyridine-2,6-dicarboxylate anions and two of the water molecules act as bridging ligands. The zigzag-like geometry of the coordination polymer is stabilized by hydrogen bonds. O—H...O and C—H...O hydrogen bonds and water clusters consolidate the three-dimensional network structure.

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