Lewis-Base Adducts of Main Group-1 Metal-Compounds. VIII. Synthesis and Structural Characterization of 1-2 and 1-3 Adducts of Lithium-Nitrate With Monodentate Nitrogen Bases

1988 ◽  
Vol 41 (12) ◽  
pp. 1917 ◽  
Author(s):  
CL Raston ◽  
CR Whitaker ◽  
AH White
Keyword(s):  
Lithium Atom ◽  
Lewis Base ◽  
Lithium Nitrate ◽  
Metal Compounds ◽  
X Ray ◽  
Nitrogen Bases ◽  
Polymeric Species ◽  
Monodentate Ligands ◽  
Group 1

Crystallization of lithium(I) nitrate from 2-methylpyridine and 3,5-dimethylpyridine yields 1 : 2 and 1:3 adducts respectively, characterized by single-crystal X-ray structure determination. The 1:2 adduct is a linear polymeric species with the lithium atom four- coordinated by two monodentate ligands and two oxygen atoms of O,O′- bridging nitrate groups; there are two crystallographically independent polymeric strands in the structure. The 1:3 adduct is mononuclear, again with four-coordinate lithium. The three Li-N distances range from 2.05(2) to 2.08(2)Ǻ, while Li-O is 1.98(2)Ǻ.

Lewis-Base Adducts of Main Group-1 Metal-Compounds. IX. Synthesis and Structural Characterization of Adducts of the Lithium(1) Halides With N,N,N',N'-Tetramethylethylenediamine

1988 ◽  
Vol 41 (12) ◽  
pp. 1925 ◽  
Author(s):  
CL Raston ◽  
BW Skelton ◽  
CR Whitaker ◽  
AH White
Keyword(s):  
Single Crystal ◽  
Structural Characterization ◽  
Chloride Complex ◽  
Lewis Base ◽  
Metal Compounds ◽  
X Ray ◽  
Binuclear Species ◽  
Iodide Form ◽  
Group 1

Crystalline adducts of the lithium(I) halides, LiX (X = Cl , Br, I) with N,N,N′,N′- tetramethylethyl-enediamine (tmeda) have been synthesized and characterized by single-crystal X-ray studies. Both bromide and iodide form 1 : 1 adducts which are μ,μ-dihalo-bridged binuclear species, [( tmeda )LiX2Li( tmeda )], with four-coordinate N2LiX2 lithium environments; in addition, the iodide yields an ionic 1 : 2 adduct, [Li( tmeda )2]+I-. The chloride complex is a novel 3 : 2 polymer based an a double cubane Li6Cl6 unit solvated by chelating and bridging tmeda units.

Lewis-Base Adducts of Main Group 1 Metal Compounds. V. Diaquabis(quinoline)lithium(I) Bromide Bis(quinoline)

1988 ◽  
Vol 41 (3) ◽  
pp. 409 ◽  
Author(s):  
CL Raston ◽  
BW Skelton ◽  
CR Whitaker ◽  
AH White
Keyword(s):  
Single Crystal ◽  
Structure Determination ◽  
Title Compound ◽  
Lithium Bromide ◽  
Main Group ◽  
Lewis Base ◽  
Metal Compounds ◽  
X Ray ◽  
Group 1

The title compound, an artefact of recrystallization of lithium bromide from improperly dried quinoline, has been characterized by a single- crystal X-ray structure determination. Crystals are triclinic, Pī , a 16.608(9), b 12.27(1), c 7.962(8)Ǻ, α 101.98(8),β 91.79(7),γ 92.27(6), Z 2; R was 0.058 for 2404 'observed' reflections. The cation is the first to be structurally defined for a [Li(OH2)2 (N-base)2]+ system; Li-O are 1.92(2), 1.93(2)Ǻ and Li-N 2.12(2), 2.14(2)Ǻ.

Lewis-Base Adducts of Group 11 Metal-Compounds. XXXIII. Structural Characterization of Two Novel 'Trigonal Planar' Halobis(N-Base)Copper(I) Complexes

1988 ◽  
Vol 41 (3) ◽  
pp. 335 ◽  
Author(s):  
JC Dyason ◽  
LM Engelhardt ◽  
PC Healy ◽  
JD Kildea ◽  
AH White
Keyword(s):  
Single Crystal ◽  
Structural Characterization ◽  
Lewis Base ◽  
Metal Compounds ◽  
Base Complex ◽  
X Ray ◽  
Structure Determinations

Single-crystal X-ray structure determinations are recorded for two unusual trigonal planar XCuL2 species, X = halogen, L = monodentate N- base. For iodobis (2-methylquinoline)copper(I) (1) crystals are orthorhombic, P212121, a 15.079(7), b 12.592(7), c 9.585(4)Ǻ, Z 4. R was 0.028 for 1285 independent 'observed' reflections; the copper(I) environment is trigonal planar [I-Cu, 2.533(2); Cu-N, 2.034(6), 2.0l5(7)Ǻ; I-Cu-N are 119.1(2), 120.4(2) and N-Cu-N, 120.4(2)°]. For the mixed base complex bromo (3,5-dimethylpyridine)(2,4,6-trimethylpyridine )copper(I) (2), crystals are triclinic, pī , a 13.643(5), b 8.434(5), c 8.163(4)Ǻ, α 59.65(4), β 79.76(4), γ 89.68(4)°, Z 2; R was 0.046 for 1551 'observed' reflections. Br-Cu is 2.418(2); Cu-N, 1.971(5), 1.963(6)Ǻ; Br-Cu-N are 113.5(2), 110.0(2) and N-Cu-N, 136.4(3)°.

Lewis-Base Adducts of Main Group 1 Metal Compounds. VI. Novel Hydrogen Bonding and a Novel Binuclear Aquated Lithium Cation in [(H2O)2Li(OH2)2Li(OH2)2]2+.2Cl-.6L (L = 2,6-Dimethylpyridine)

1988 ◽  
Vol 41 (3) ◽  
pp. 413 ◽  
Author(s):  
CL Raston ◽  
CR Whitaker ◽  
AH White
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Atom ◽  
Lewis Base ◽  
Lithium Cation ◽  
Water Molecules ◽  
The Novel ◽  
Metal Compounds ◽  
X Ray ◽  
The Subject ◽  
Group 1

The title compound, isolated as an artefact of the recrystallization of lithium chloride from 2,6-dimethylpyridine, and the subject of a single-crystal X-ray study (R = 0.063 for 1200 'observed' reflections), contains the novel centrosymmetric [(H2O)2Li(OH2)2Li(OH2)2]2+ cation. Li- O(bridging) are 2.05(2), 2.00(2)Ǻ; Li-O (terminal) are 1.88(2), 1.88(2)Ǻ. Li-O-Li is 89.1(7) and O-Li-O′ (core) is 90.9(8)°. The angle between the terminal water oxygens at the lithium is 122.6(11)° and O(terminal)-Li-O(bridge) range from 101.7(7) to 123.0(10)°. An elegant hydrogen bonding scheme is found, one hydrogen atom from each of the water molecules being associated with the chloride counterion at 2.0- 2.2 Ǻ; the other hydrogen atom of each water is directed towards the nitrogen atom of one of each of the base molecules, H…N ~ 1.6-2.1 Ǻ.

Lewis-Base Adducts of Main Group 1 Metal Compounds. IV. Synthesis and Structure of the XLiL3 System (X = Cl, Br, I, L = 4-t-Butylpyridine, and X = I, L = Quinoline)

1988 ◽  
Vol 41 (3) ◽  
pp. 341 ◽  
Author(s):  
CL Raston ◽  
BW Skelton ◽  
CR Whitaker ◽  
AH White
Keyword(s):  
Single Crystal ◽  
Structure Determination ◽  
Main Group ◽  
Lewis Base ◽  
Similar Data ◽  
Metal Compounds ◽  
X Ray ◽  
Close Parallel ◽  
Group 1

Complexes [XLiL3], X = Cl , Br, I; L = 4-t-butylpyridine, (1)-(3) have been synthesized by recrystallization of the anhydrous lithium halide from the parent base, and characterized structurally by single-crystal X-ray structure determination. (1) and (2) are isomorphous (monoclinic, P21), a ≈ 11.8, b ≈ 12.1, c ≈ 11.8 Ǻ, β 120°, Z 2 (R 0.051, 0.040 for No 1491, 1499 'observed' reflections); (3) is orthorhombic, Pbca, a 22.119(10), b 21.108(10), c 12.845(10) Ǻ, Z 8, R 0.067 for No 967. (1)- (3) are all pseudo- trigonal and contain four-coordinate XLiN3 arrays [Li-X, 2.33(1); 2.53(1); 2.76(4) Ǻ; Li-N, 2.03(1)-2.11(1); 2.04(1)-2.09(2); 2.03(4)-2.07(4)Ǻ]. Similar data are also recorded for X = I, L = quinoline (4)[monoclinic, P21/c, a 15.684(6), b 7.693(4), c 26.758(12) Ǻ,β 107.71(3)°, Z 4; R 0.072, No 3096; Li-I, 2.78(2); Li-N, 2.08(2)- 2.13(2)Ǻ]. While a close parallel may be drawn between the similarity of the chemistry of lithium(I) and copper(I) in respect of (1)-(3), (4) is unusual being the first XML3 derivative for a quinoline -type ligand; it is a monoquinoline solvate.

Lewis-Base Adducts of Main Group 1 Metal-Compounds. XIII. Synthesis and Structures of Some Pyridine Base Lithium Bromide and Iodide Adducts

1990 ◽  
Vol 43 (7) ◽  
pp. 1163 ◽  
Author(s):  
CL Raston ◽  
WT Robinson ◽  
BW Skelton ◽  
CR Whitaker ◽  
AH White
Keyword(s):  
Single Crystal ◽  
Lithium Bromide ◽  
Main Group ◽  
Lewis Base ◽  
Metal Compounds ◽  
X Ray ◽  
Pyridine Base ◽  
Structure Determinations ◽  
Group 1

The syntheses and single-crystal X-ray structure determinations of adducts of the lithium(I) halides with the following stoichiometries are reported: 1 : 3 lithium(I) bromide, iodide/ pyridine, monomers; 1 : 2 lithium(I) bromide/ quinoline and lithium(I) iodide/ quinaldine , both as [L2LiX2LiL2] dimers ; and 1 : 1� lithium(I) iodide/2,4,6-trimethylpyridine, 'step' tetramer.

Lewis-Base Adducts of Main Group 1 Metal-Compounds. XII. Synthesis and Crystal Structure of (2,2′-Bipyridine)(bromo)(propan-2-ol)lithium(I)

1990 ◽  
Vol 43 (4) ◽  
pp. 755 ◽  
Author(s):  
BW Skelton ◽  
CR Whitaker ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Title Compound ◽  
Main Group ◽  
Lewis Base ◽  
Metal Compounds ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Ray Methods ◽  
Group 1

The title compound is readily crystallized from a 1 : 1 mixture of 2,2′-bipyridine and lithium(I) bromide in propan-2-ol; its structure has been established by single-crystal X-ray methods at c. 295 K. Crystals are monoclinic, P21/c, a 10.942(3), b 15.060(4), c 9.359(3)Ǻ, β 108.57(2)°, Z = 4; R was 0.050 for 1820 'observed' reflections. In the four-coordinate LiBrN2O environment, Li- Br,O are 2.47(1), 1.94(1)Ǻ, and Li-N are 2.05(1), 2.07(1)Ǻ.

scholarly journals Database of ab initio L-edge X-ray absorption near edge structure

2021 ◽  
Vol 8 (1) ◽  
Author(s):  
Yiming Chen ◽  
Chi Chen ◽  
Chen Zheng ◽  
Shyam Dwaraknath ◽  
Matthew K. Horton ◽  
...  
Keyword(s):  
High Throughput ◽  
Scattering Theory ◽  
Research Community ◽  
Metal Compounds ◽  
Edge Structure ◽  
X Ray ◽  
Initial Release ◽  
Computational Workflow ◽  
X Ray Absorption

AbstractThe L-edge X-ray Absorption Near Edge Structure (XANES) is widely used in the characterization of transition metal compounds. Here, we report the development of a database of computed L-edge XANES using the multiple scattering theory-based FEFF9 code. The initial release of the database contains more than 140,000 L-edge spectra for more than 22,000 structures generated using a high-throughput computational workflow. The data is disseminated through the Materials Project and addresses a critical need for L-edge XANES spectra among the research community.

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