scholarly journals Crystal Structure of Ruthenium Phthalocyanine with Diaxial Monoatomic Ligand: Bis(Triphenylphosphine)Iminium Dichloro(Phthalocyaninato(2-))Ruthenium(III)

2013 ◽  
Vol 2013 ◽  
pp. 1-6 ◽  
Author(s):  
Derrick Ethelbhert Yu ◽  
Akira Kikuchi ◽  
Tetsuya Taketsugu ◽  
Tamotsu Inabe
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Ab Initio ◽  
Structural Characterization ◽  
Theoretical Calculations ◽  
Molecular Conductors ◽  
X Ray ◽  
Phthalocyanine Complex ◽  
Axial Ligands

Axially-ligated iron phthalocyanines have been found to be good molecular conductors with giant negative magnetoresistance (GNMR) which originates from a strong intramolecularπ-dinteraction between the metal and phthalocyanine. Ab initio theoretical calculations showed that substitution of ruthenium into the phthalocyanine complex would result in a significant increase in theπ-dinteraction of the system, potentially intensifying GNMR. This paper presents the crystal preparation and X-ray structural characterization of bis(triphenylphosphine)iminium dichloro(phthalocyaninato(2-))ruthenium(III), PNP [RuIII(Pc2−)Cl2]. It is observed that [RuIII(Pc2−)Cl2] system has a symmetric planar RuPc unit with perpendicular axial ligands which results in a unidirectional and uniform solid-state arrangement, suitable forπ-dinteraction-based molecular conductors with potentially exceptional GNMR.

Synthesis and structural characterization of Li3Y(BO3)2

2017 ◽  
Vol 72 (2) ◽  
pp. 153-158 ◽  
Author(s):  
Sebastian Bräuchle ◽  
Hubert Huppertz
Keyword(s):  
Crystal Structure ◽  
High Temperature ◽  
Solid State ◽  
Boric Acid ◽  
Structural Characterization ◽  
Diffraction Data ◽  
Lithium Carbonate ◽  
X Ray Diffraction ◽  
X Ray

AbstractLi3Y(BO3)2 was prepared by high-temperature solid state synthesis at 900°C in a platinum crucible from lithium carbonate, boric acid, and yttrium(III) oxide. The compound crystallizes monoclinically in the space group P21/c (no. 14) (Z=4) isotypically to Li3Gd(BO3)2. The structure was refined from single-crystal X-ray diffraction data: a=8.616(3), b=6.416(3), c=10.014(2) Å, β=116.6(2)°, V=494.9(3) Å3, R1=0.0211, and wR2=0.0378 for all data. The crystal structure of Li3Y(BO3)2 consists of [Y2O14] dinuclear units, which are interconnected to each other by planar B(1)O3 groups and LiO4 tetrahedra via common edges and corners along the a axis.

Structural characterization of Cd3(O3PC2H4CO2)2·2H2O from in-house X-ray powder data and NMR

2005 ◽  
Vol 61 (6) ◽  
pp. 669-674 ◽  
Author(s):  
Naima Bestaoui ◽  
Xiang Ouyang ◽  
Florence Fredoueil ◽  
Bruno Bujoli ◽  
Abraham Clearfield
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Structural Characterization ◽  
Title Compound ◽  
Solid State Nmr ◽  
Hydrothermal Reaction ◽  
X Ray ◽  
Space Groups ◽  
Nmr Data

The title compound poly[[bis(μ-2-carboxylatoethylphosphonato)cadmium] dihydrate], Cd3(O3PC2H4CO2)2·2H2O, was prepared by a hydrothermal reaction and its crystal structure determined from in-house powder data. The structure was solved in both P21/c and P21 space groups. The refinement converged with Rp = 0.1046, R wp = 0.1378 and Rf = 0.0763 in P21/c. However, the solid-state NMR data could not be explained. The structure was then solved in P21 and the refinement converged with Rp = 0.0750, R wp = 0.1022 and Rf = 0.0409 and satisfied the NMR requirements.

Multifaceted Sn–Sn bonding in the solid state. Synthesis and structural characterization of four new Ca–Li–Sn compounds

2019 ◽  
Vol 48 (38) ◽  
pp. 14398-14407 ◽  
Author(s):  
Alexander Ovchinnikov ◽  
Svilen Bobev
Keyword(s):  
Solid State ◽  
Single Crystal ◽  
Ab Initio ◽  
Structural Characterization ◽  
Chemical Bonding ◽  
X Ray Diffraction ◽  
X Ray ◽  
Rich Diversity ◽  
New Compounds

Four new ternary Ca–Li–Sn phases have been characterized using single-crystal X-ray diffraction and ab initio calculations. The new compounds demonstrate rich diversity of Sn-based polyanionic structures with various chemical bonding patterns.

Synthesis and structural characterization of a magnesium phthalocyanine(3–) anion

2012 ◽  
Vol 16 (01) ◽  
pp. 154-162 ◽  
Author(s):  
Edwin W.Y. Wong ◽  
Daniel B. Leznoff
Keyword(s):  
Absorption Spectrum ◽  
Solid State ◽  
Single Crystal ◽  
Structural Characterization ◽  
Heterometallic Complex ◽  
State Structure ◽  
Solid State Structure ◽  
X Ray ◽  
X Ray Crystallography

The reduction of magnesium phthalocyanine (MgPc) with 2.2 equivalents of potassium graphite in 1,2-dimethoxyethane (DME) gives [K2(DME)4]PcMg(OH)(1) in 67% yield. Compound 1 was structurally characterized using single crystal X-ray crystallography and was found to be a monomeric, heterometallic complex consisting of a μ3-OH ligand that bridges a [MgIIPc3-]- anion to two potassium cations solvated by four DME molecules. An absorption spectrum of 1 confirms the Pc ligand is singly reduced and has a 3–charge. The solid-state structure of 1 does not indicate breaking of the aromaticity of the Pc ligand. Compound 1 is only the second Pc3- complex and the first reduced MgPc to be isolated and structurally characterized.

Structural Systematics of Rare Earth Complexes. VII. Crystal Structure of Bis(2,2'/6',2␛-Terpyridinium) Octaaquaterbium(III) Heptachloride Hydrate

1994 ◽  
Vol 47 (2) ◽  
pp. 391 ◽  
Author(s):  
CJ Kepert ◽  
BW Skeleton ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Rare Earth ◽  
Single Crystal ◽  
Structural Characterization ◽  
Title Compound ◽  
Room Temperature ◽  
Chloride Ions ◽  
Full Matrix ◽  
X Ray

The room-temperature single-crystal X-ray structural characterization of the title compound (tpyH2)2[Tb(OH2)8]Cl7.~2⅓H2O is recorded. Crystals are triclinic, Pī , a 17.063(5), b 16.243(3), c 7.878(3) Ǻ, α 84.78(2), β 84.39(3), γ 87.81(2)°, Z = 2 formula units; 3167 'observed' diffractometer reflections were refined by full-matrix least-squares procedures to a residual of 0.057. Notable features of interest of the compound are the 'chelation' of chloride ions by the terpyridinium cations , and the existence of a free [Tb(OH2)8]2+ cation in the presence of an abundance of chloride ions.

Crystal structure, thermodynamic properties and detonation characterization of bis(5-amino-1,2,4-triazol-3-yl)methane

2020 ◽  
Vol 76 (1) ◽  
pp. 64-68 ◽  
Author(s):  
Hongya Li ◽  
Biao Yan ◽  
Haixia Ma ◽  
Zhiyong Sun ◽  
Yajun Ma ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Detonation Velocity ◽  
Theoretical Calculations ◽  
Detonation Pressure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Equivalent Equation ◽  
Experimental Values ◽  
Experimental Density

Bis(5-amino-1,2,4-triazol-3-yl)methane (BATZM, C5H8N8) was synthesized and its crystal structure characterized by single-crystal X-ray diffraction; it belongs to the space group Fdd2 (orthorhombic) with Z = 8. The structure of BATZM can be described as a V-shaped molecule with reasonable chemical geometry and no disorder. The specific molar heat capacity (Cp,m ) of BATZM was determined using the continuous Cp mode of a microcalorimeter and theoretical calculations, and the Cp,m value is 211.19 J K−1 mol−1 at 298.15 K. The relative deviations between the theoretical and experimental values of Cp,m , HT – H 298.15K and ST – S 298.15K of BATZM are almost equivalent at each temperature. The detonation velocity (D) and detonation pressure (P) of BATZM were estimated using the nitrogen equivalent equation according to the experimental density; BATZM has a higher detonation velocity (7954.87 ± 3.29 m s−1) and detonation pressure (25.72 ± 0.03 GPa) than TNT.

Preparation and characterization of some ruthenium(II) porphyrins containing tertiary phosphine axial ligands, including the crystal structure of (octaethylporphinato)bis(triphenylphosphine)ruthenium(II)

1984 ◽  
Vol 62 (4) ◽  
pp. 755-762 ◽  
Author(s):  
Sara Ariel ◽  
David Dolphin ◽  
George Domazetis ◽  
Brian R. James ◽  
Tak W. Leung ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Phosphine Ligands ◽  
Tertiary Phosphine ◽  
X Ray ◽  
Porphyrin Complex ◽  
H Nmr ◽  
Axial Ligands ◽  
Nmr Data ◽  
Phosphine Complex

The ruthenium(II) porphyrin complex Ru(OEP)(PPh3)2 (OEP = the dianion of octaethylporphyrin) has been prepared from Ru(OEP)(CO)EtOH, and the X-ray crystal structure determined; as expected, the six-coordinate ruthenium is situated in the porphyrin plane and has two axial phosphine ligands. Synthesized also from the carbonyl(ethanol) precursors were the corresponding tris(p-methoxyphenyl)phosphine complex, and the Ru(TPP)L2 (TPP = the dianion of tetraphenylporphyrin, L = PPh3, P(p-CH3OC6H4)3, P″Bu3) and Ru(TPP)(CO)PPh3 complexes. Optical and 1H nmr data are presented for the complexes in solution. In some cases dissociation of a phosphine ligand to generate five-coordinate species occurs and this has been studied quantitatively in toluene at 20 °C for the Ru(OEP)L2 and Ru(TPP)L2 systems.

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