Phenanthro[9,10-a]corannulene by one-step annulative π-extension of corannulene

2017 ◽  
Vol 95 (3) ◽  
pp. 329-333 ◽  
Author(s):  
Kenta Kato ◽  
Yasutomo Segawa ◽  
Kenichiro Itami
Keyword(s):  
Crystal Structure ◽  
Density Functional ◽  
Photophysical Properties ◽  
Coupling Reaction ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray ◽  
Palladium Catalyzed ◽  
One Step ◽  
The One

The one-step π-extension of corannulene was achieved using a palladium-catalyzed C–H coupling reaction. The X-ray crystal structure and photophysical properties of the thus formed phenanthro[9,10-a]corannulene (1) were investigated, and the structural properties of 1 were examined by density functional theory calculations. In contrast to dibenzo[g,p]chrysene, the most stable structure of 1 was a butterfly-shaped structure, resulting from the bowl-shaped distortion of the corannulene moiety.

scholarly journals Copper-catalyzed aerobic oxidative coupling: From ketone and diamine to pyrazine

2015 ◽  
Vol 1 (9) ◽  
pp. e1500656 ◽  
Author(s):  
Kun Wu ◽  
Zhiliang Huang ◽  
Xiaotian Qi ◽  
Yingzi Li ◽  
Guanghui Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Oxidative Coupling ◽  
Density Functional ◽  
Coupling Reaction ◽  
Density Functional Theory Calculations ◽  
Radical Species ◽  
Functional Theory ◽  
X Ray ◽  
Oxidative Coupling Reaction ◽  
X Ray Absorption

Copper-catalyzed aerobic oxidative C–H/N–H coupling between simple ketones and diamines was developed toward the synthesis of a variety of pyrazines. Various substituted ketones were compatible for this transformation. Preliminary mechanistic investigations indicated that radical species were involved. X-ray absorption fine structure experiments elucidated that the Cu(II) species 5 coordinated by two N atoms at a distance of 2.04 Å and two O atoms at a shorter distance of 1.98 Å was a reactive one for this aerobic oxidative coupling reaction. Density functional theory calculations suggested that the intramolecular coupling of cationic radicals was favorable in this transformation.

scholarly journals Synthesis, Characterization, and Crystal Structure Determination of a New Lithium Zinc Iodate Polymorph LiZn(IO3)3

Crystals ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 464 ◽  
Author(s):  
Hebboul ◽  
Galez ◽  
Benbertal ◽  
Beauquis ◽  
Mugnier ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Second Harmonic ◽  
Infrared Absorption Spectrum ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

Synthesis and characterization of anhydrous LiZn(IO3)3 powders prepared from an aqueous solution are reported. Morphological and compositional analyses were carried out by using scanning electron microscopy and energy-dispersive X-ray measurements. The synthesized powders exhibited a needle-like morphology after annealing at 400 °C. A crystal structure for the synthesized compound was proposed from powder X-ray diffraction and density-functional theory calculations. Rietveld refinements led to a monoclinic structure, which can be described with space group P21, number 4, and unit-cell parameters a = 21.874(9) Å, b = 5.171(2) Å, c = 5.433(2) Å, and  = 120.93(4)°. Density-functional theory calculations supported the same crystal structure. Infrared spectra were also collected, and the vibrations associated with the different modes were discussed. The non-centrosymmetric space group determined for this new polymorph of LiZn(IO3)3, the characteristics of its infrared absorption spectrum, and the observed second-harmonic generation suggest it is a promising infrared non-linear optical material.

The crystal structure of Zr2NiD4.5

2006 ◽  
Vol 62 (6) ◽  
pp. 972-978 ◽  
Author(s):  
M. H. Sørby ◽  
A. E. Gunnæs ◽  
O. M. Løvvik ◽  
H. W. Brinks ◽  
H. Fjellvåg ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Neutron Diffraction Data ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Tetrahedral Sites ◽  
Powder Neutron Diffraction ◽  
Powder Neutron Diffraction Data

The crystal structure of Zr2NiD4.5 has been determined by a combination of synchrotron radiation powder X-ray diffraction, electron diffraction and powder neutron diffraction data. Deuterium ordering results in a triclinic supercell given by a super = 6.81560 (7), b super = 8.85137 (9), c super = 8.88007 (10) Å, αsuper = 79.8337 (8), βsuper = 90.0987 (9), γsuper = 90.3634 (9)°, which relates to the non-super unit cell as a super = −a, b super = −b − c, c super = −b + c. The centrosymmetric and fully ordered deuterium sublattice was determined by simulated annealing and Rietveld refinement. Deuterium was found to occupy three types of tetrahedral sites: two that are coordinated by four Zr atoms and one that is coordinated by three Zr atoms and one Ni atom. All D—D distances are longer than 2 Å. The feasibility of the crystal structure was supported by density functional theory calculations.

Contrasting 1D tunnel-structured and 2D layered polymorphs of V2O5: relating crystal structure and bonding to band gaps and electronic structure

2016 ◽  
Vol 18 (23) ◽  
pp. 15798-15806 ◽  
Author(s):  
Thomas M. Tolhurst ◽  
Brett Leedahl ◽  
Justin L. Andrews ◽  
Peter M. Marley ◽  
Sarbajit Banerjee ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Band Gaps ◽  
Structure Property ◽  
Functional Theory ◽  
X Ray ◽  
Structure Property Relationships ◽  
Structure And Bonding

An elucidation of structure–property relationships in V2O5 polymorphs using synchrotron X-ray spectroscopy and density functional theory calculations.

Crystal Structure of Cs2Zn(NO2)4: Influence of Steric Crowding on Nitrite Coordination

2005 ◽  
Vol 58 (3) ◽  
pp. 224 ◽  
Author(s):  
Susan G. Oates ◽  
Michael A. Hitchman ◽  
Brian W. Skelton ◽  
Robert Stranger ◽  
Horst Stratemeier ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Energy Curve ◽  
X Ray Diffraction ◽  
Nitrite Ion ◽  
Ligand Interaction ◽  
Functional Theory ◽  
X Ray ◽  
Steric Crowding

The crystal structure of Cs2[Zn(NO2)4] has been determined by X-ray diffraction. Each nitrite ion in the Zn(NO2)42− group forms one short [2.080(3) Å] and one long [2.516(3) Å] Zn–O bond, the metal–ligand interaction being intermediate between symmetrical chelation and syn-unidentate nitrito coordination. It seems likely that this unsymmetrical geometry is adopted in order to minimize ligand–ligand repulsions, though density functional theory calculations suggest a very shallow potential energy curve for the complex.

scholarly journals Structural and Photophysical Properties of 2,1,3-Benzothiadiazole-Based Phosph(III)azane and Its Complexes

Molecules ◽  
2020 ◽  
Vol 25 (10) ◽  
pp. 2428 ◽  
Author(s):  
Radmir Khisamov ◽  
Taisiya Sukhikh ◽  
Denis Bashirov ◽  
Alexey Ryadun ◽  
Sergey Konchenko
Keyword(s):  
Density Functional Theory ◽  
Diffraction Analysis ◽  
Coordination Compounds ◽  
Density Functional ◽  
Photophysical Properties ◽  
Density Functional Theory Calculations ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Internal Cavities

Here we describe the synthesis of a novel N,N’-bis(2,1,3-benzothiadiazol-4-yl)-1-phenylphosphanediamine (H2L) and its zinc (II) and copper (I) coordination compounds [Zn2L2]·nC7H8 (1·nC7H8), [Zn2(H2L)2Cl4]·nC7H8 (2·nC7H8), and [Cu(H2L)Cl]n·nTHF (3·THF). According to single crystal X-ray diffraction analysis, H2L ligand and its deprotonated species exhibit different coordination modes. An interesting isomerism is observed for the complexes [Zn2(H2L)2Cl4] (2a and 2b) that differ by the arrangement of H2L. Both complexes possess internal cavities capable of incorporating toluene molecules. Upon toluene release, the geometry of 2b changes substantially, while that of 2a changes slightly. Due to the diverse structures, the compounds 1–3 reveal different photophysical properties. These results are discussed based on previously reported studies and DFT (density functional theory) calculations.

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