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 characterization of β-2′-pyridylaminocrotonoyl-2-pyridylamide by ESI-MS, NMR, single crystal X-ray analysis and ab initio methods

2003 ◽  
Vol 654 (1-3) ◽  
pp. 61-69 ◽  
Author(s):  
Borys Ośmiałowski ◽  
Katri Laihia ◽  
Elina Virtanen ◽  
Maija Nissinen ◽  
Erkki Kolehmainen ◽  
...  
Keyword(s):  
Single Crystal ◽  
Ab Initio ◽  
Structural Characterization ◽  
Ab Initio Methods ◽  
X Ray ◽  
Esi Ms

Synthesis and structural characterization of two copper(II) complexes with 3-(4-(1H-benzo[d]imidazol-1-yl)-4-methoxyphenyl)-1-phenylprop- 2-en-1-one ligands

2015 ◽  
Vol 70 (3) ◽  
pp. 165-169 ◽  
Author(s):  
Gao-Feng Wang
Keyword(s):  
Infrared Spectroscopy ◽  
Single Crystal ◽  
Structural Characterization ◽  
X Ray Diffraction ◽  
Distorted Octahedral Environment ◽  
X Ray ◽  
Octahedral Environment ◽  
Distorted Octahedral ◽  
Elemental Analyses

AbstractThe synthesis of two new copper(II) complexes with benzimidazole type ligands, Cu(tta)2(L1)2 (1) and Cu(tta)2(L1) (2) (where L1 is 3-(4-(1H-benzo[d]imidazol-1-yl)-4-methoxy phenyl)-1-phenylprop-2-en-1-one; tta is 2-thenoyltrifluoroacetonate), are reported. Their structures have been characterized by infrared spectroscopy, elemental analyses and single-crystal X-ray diffraction. The copper(II) ion of 1 is in a distorted octahedral environment, while that of 2 is in a distorted square-pyramidal environment. In both cases, the donor atoms are provided by oxygen atoms of the tta ligands and nitrogen atoms of the L1 ligands.

Synthesis and Structural Characterization of Palladium Dicarbene Complexes Bearing Labile Co-Ligands

2009 ◽  
Vol 62 (9) ◽  
pp. 983 ◽  
Author(s):  
Han Vinh Huynh ◽  
Hui Xian Seow
Keyword(s):  
Single Crystal ◽  
Structural Characterization ◽  
Molecular Structures ◽  
X Ray Diffraction ◽  
Metathesis Reaction ◽  
X Ray ◽  
Low Activity

Dicarbene complexes [Pd(OAc)2(diNHC)] (2), [Pd(O2CCF3)2(diNHC)] (3), and [Pd(CNCH3)2(diNHC)](SO3CF3)2 (4) bearing labile acetato, fluoroacetato, and acetonitrile co-ligands have been synthesized via metathesis reaction of the respective precursor [PdBr2(diNHC)] (1) with Ag-salts. All complexes are stable towards air and moisture and have been fully characterized by spectroscopic and spectrometric methods. Notably and in comparison to diphosphine analogues, they resist ligand disproportionation in solution. Their molecular structures have also been determined by single crystal X-ray diffraction. A preliminary catalytic study showed low activity in the hydroamination reaction, but revealed an interesting co-ligand influence.

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.

Synthesis and structural characterization of BaSr2Ge3O9

2016 ◽  
Vol 71 (12) ◽  
pp. 1225-1232
Author(s):  
Sebastian Bräuchle ◽  
Clivia Hejny ◽  
Hubert Huppertz
Keyword(s):  
High Temperature ◽  
Solid State ◽  
Structural Characterization ◽  
Diffraction Data ◽  
Barium Carbonate ◽  
Strontium Carbonate ◽  
X Ray Diffraction ◽  
Triclinic Space Group ◽  
X Ray

AbstractBaSr2Ge3O9 was prepared by high-temperature solid-state synthesis at 1100°C in a platinum crucible from barium carbonate, strontium carbonate, and germanium(IV) oxide. The compound crystallizes in the triclinic space group P1̅ (no. 2) isotypically to walstromite BaCa2Si3O9. The structure was refined from single-crystal X-ray diffraction data: a=7.104(5), b=10.060(7), c=7.099(5) Å, α=83.0(2), β=77.0(2), γ=70.2(2)°, V=464.3(6) Å3, R1=0.0230, and wR2=0.0602 for all data. BaSr2Ge3O9 is characterized by three-membered rings of germanate tetrahedra. There are three crystallographically different Ge sites (Ge1, Ge2, and Ge3) in each [Ge3O9]6− ring. The rings occur in layers with the apices of alternating rings pointing in opposite directions. The Sr2+ and Ba2+ ions are located in between. The Sr1 cation is eight-fold coordinated, while Sr2 is octahedrally surrounded by oxide anions, and the Ba cation again eight-fold coordinated.

scholarly journals STRUCTURAL CHARACTERIZATION OF 2-AMINO-2-OXOACETIC ACID BY X-RAY POWDER DIFFRACTION AND QUANTUM CHEMISTRY

2019 ◽  
Vol 16 (33) ◽  
pp. 516-523
Author(s):  
G. E. DELGADO ◽  
L. M. BELANDRIA ◽  
M. GUILLEN ◽  
A.. J. MORA ◽  
L. E. SEIJAS
Keyword(s):  
Hydrogen Bonds ◽  
Single Crystal ◽  
Structural Study ◽  
Powder Diffraction ◽  
Structural Characterization ◽  
Structure Determination ◽  
Spectroscopic Techniques ◽  
X Ray Diffraction ◽  
X Ray

2-amino-2-oxoacetic acid, carbamoyl formic acid, or oxamic acid is an active pharmaceutical ingredient (API) of great importance mainly because is an inhibitor of lactic dehydrogenase (LDH). It acts as an inhibitor to the metabolic pathways of the tumor cells and exhibited significant anticancer activity against nasopharyngeal carcinoma (NPC) cells in vitro and can be considered as a potential drug for the treatment of type 2 diabetes. Also, this compound could be used as a building block in the design of supramolecular architectures based on hydrogen bonds through the complimentary hydrogen-bond functionalities of the carbonyl and amide functional groups present. Single-crystal X-ray diffraction is the most powerful technique for crystal structure determination of small molecules. However, for several materials, including oxamic acid, it could be complicated to grow single crystals of suitable size and quality that make them appropriated to structure analysis. For this reason, the structural study was conducted with powder X-ray diffraction which is a process significantly more challenging than structure determination from single-crystal data. Oxamic acid has been characterized by FT-IR and NMR spectroscopic techniques, thermal TGA-DSC analysis, semi-empirical PM7 calculations, and X-ray powder diffraction. The title compound crystallizes in the monoclinic system with space group Cc, Z=4, and unit cell parameters a= 9.4994(4) Å, b= 5.4380(2) Å, c= 6.8636(3) Å, b= 107.149(2)°, V= 338.79(2) Å3. The molecule has a trans conformation. The molecular structure and crystal packing are stabilized mainly by intra- and intermolecular O--H···O and N--H···O hydrogen bonds. The structural characterization of this type of API compound is important to understand its mechanisms of action due to its considerable biological effects. In particular, for oxamic acid, this structural study would allow subsequent examination of its medicinal properties as an antitumor and antidiabetic agent.

Synthesis and Characterization of o-Carboranylthioether Derivatives

2011 ◽  
Vol 66 (9) ◽  
pp. 947-952
Author(s):  
Meiling Xu ◽  
Yong Nie ◽  
Jinling Miao ◽  
Zhenwei Zhang ◽  
Bin Peng ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Solid State ◽  
Single Crystal ◽  
Uv Light ◽  
Chloroform Solution ◽  
Alkyl Halides ◽  
Synthesis And Characterization ◽  
X Ray Diffraction ◽  
X Ray

The reactions of the dithiolato-o-carborane salt (Et3NH)2(S2C2B10H10) (2) with alkyl halides BrCH2CH=CH2, BrCH2CH2CH2Cl and C6H5CH2Cl, afford the o-carboranyl-bisthioether derivatives 3a - c, which have been characterized by IR and NMR (1H, 13C, 11B) spectroscopy, mass spectrometry, and single-crystal X-ray diffraction (3c). The photoluminescent properties of the known compound 3c has been investigated. It exhibits a violet (chloroform solution) or blue (solid state) emission when excited with UV light.

Lewis-Base Adducts of Group-11 Metal(I) Compounds. XXXI. Reaction of 2,6-Bis[1-phenyl-1-(pyridin-2-Yl)ethyl]pyridine (L), and Copper(I) Halides in Acetonitrile: Structural Characterization of Salts of the [(MeCN)Cu(meso-L)]+ Cation

1987 ◽  
Vol 40 (11) ◽  
pp. 1881 ◽  
Author(s):  
AJ Canty ◽  
LM Engelhardt ◽  
PC Healy ◽  
JD Kildea ◽  
NJ Minchin ◽  
...  
Keyword(s):  
Single Crystal ◽  
Structural Characterization ◽  
Lewis Base ◽  
Tridentate Ligand ◽  
Acetonitrile Solution ◽  
X Ray Diffraction ◽  
X Ray ◽  
Ligand Conformation

Reaction of 2,6-bis[l-phenyl-1-(pyridin-2-yl)ethyl]pyridine, L, with copper(1) chloride, bromide, and iodide in acetonitrile solution has been shown to yield salts, structurally characterized by single-crystal X-ray diffraction methods as [( MeCN ) CuL ]+ [ ClCuCl ]-, (1), [( MeCN ) CuL ]+2 [XCuX2CuX]2-, X = Br (2), I (3) (both isomorphous ), all as yellow needles, and a form of (3), orange blocks, as the hemiacetonitrile solvate, (4), [( MeCN ) CuL ]+2 [IcuI2Cul]2-. MeCN . The same cation is common to all four species, containing four-coordinate copper(r), with L as meso -tridentate ligand; in (4), the most precisely defined example, Cu-N( MeCN ) is 1.919(5) �, the shortest copper(1) acetonitrile distance known, while Cu-N(L) are 2.065(5)-2.073(5) �. The reason for non-formation of species of the type [ LCuX ] appears to lie in the tridentate ligand conformation which permits coordination of acetonitrile but not larger halide species.

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