20 results on '"Qi ZHENG"'
Search Results
2. Crystal structure of 3-[(furan-2-ylmethyl)-amino]-2-(2,3,4,5-tetrafluoro-benzoyl)-acrylic acid ethyl ester, C17H13F4NO4.
- Author
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Qi, Zheng-Bao, Zhu, Man-Jing, Nie, Xu-Liang, Huang, Guo-Ping, and Huang, Jian-Ping
- Subjects
CRYSTAL structure ,ACIDS ,ETHYL esters - Abstract
C
17 H13 F4 NO4 , monoclinic, P21 /n (no. 14), a = 5.470(4) Å, b = 26.141(17) Å, c = 11.689(8) Å, β = 90.01°, V = 1671.3(19) Å3 , Z = 4, R gt (F) = 0.0612, w R ref (F2 ) = 0.1650, T = 296(2) K. [ABSTRACT FROM AUTHOR]- Published
- 2024
- Full Text
- View/download PDF
3. Solvent-assisted planar structure of a stilbene-based salicylhydrazone compound: crystal structure, solvent- and aggregation-induced emission, and switchable luminescence colouration
- Author
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Wenxu Zheng, Shu Ting Wu, Bin Zhang, Xiao Lin Hu, Xi He Huang, Chang Cang Huang, Nai Feng Zhuang, Qi Zheng Yang, and Zong Bin Fang
- Subjects
Hydrogen bond ,Sulfoxide ,02 engineering and technology ,Crystal structure ,Dihedral angle ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,01 natural sciences ,0104 chemical sciences ,Inorganic Chemistry ,Solvent ,chemistry.chemical_compound ,Crystallography ,chemistry ,Materials Chemistry ,Molecule ,Physical and Theoretical Chemistry ,0210 nano-technology ,Luminescence ,Monoclinic crystal system - Abstract
A novel stilbene-based salicylhydrazone compound {systematic name: (E)-4,4′-(ethene-1,2-diyl)bis[(N′E)-N′-(2-hydroxybenzylidene)benzohydrazide] dimethyl sulfoxide disolvate, C30H24N4O4·2C2H6OS or L·2DMSO} was synthesized and characterized by single-crystal X-ray diffraction, powder X-ray diffraction and luminescence spectroscopy. The title compound crystallizes in the monoclinic space group P21/c, with half a symmetry-independent L molecule and one dimethyl sulfoxide (DMSO) solvent molecule in the asymmetric unit. The L molecule adopts an almost planar structure, with a small dihedral angle between the planes of the stilbene and salicylhydrazone groups. There are multiple π–π stacking interactions between adjacent L molecules. The DMSO solvent molecules act as proton donors and acceptors, forming hydrogen bonds of various strengths with the L molecules. In addition, the geometry optimization of a single molecule of L and its luminescence properties either in solution, as a solvated solid or as a desolvated solid were studied. The compound shows an aggregation-induced emission (AIE) effect and exhibits switchable luminescence colouration in the solid state by the simple removal or re-addition of the DMSO solvent.
- Published
- 2020
4. Characterization and crystallographic analyses of new three-fold Ti(O,C) nanotwins in a hot-pressed Nb-Ti-al alloy
- Author
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Qi Zheng, Tao Jin, Zhiwu Shi, Hua Wei, Xiaofeng Sun, and Hongyu Zhang
- Subjects
010302 applied physics ,Materials science ,Mechanical Engineering ,Alloy ,02 engineering and technology ,Crystal structure ,Fold (geology) ,engineering.material ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,Hot pressing ,01 natural sciences ,Crystallography ,Mechanics of Materials ,Transmission electron microscopy ,0103 physical sciences ,engineering ,General Materials Science ,0210 nano-technology ,Crystal twinning - Abstract
In this article, two new types of three-fold Ti(O,C) twins were observed, and the crystallographic relationships of the twins have been analyzed in depth. The difference in the intersection angles of primary twin boundaries derives from different crystallographic operations forming the face-centered cubic Ti(O,C) twins: two consecutive rotations of 70.5° counter-clockwise or clockwise around the [011] axis. Using double and triple Thompson tetrahedrons, the ambiguity of a three-fold twin in TEM observation is clarified by the analysis of the common [011] axis. These findings might bring about substantial insights to the crystallographic understanding of three-fold twins.
- Published
- 2018
5. Synthesis, crystal structure, thermal and optical properties of an organic material: benzyl isoquinolinium picrate single crystal
- Author
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Zheng Zhang, Jia-Rong Zhou, Wen-Xu Zheng, Ru-Meng Chen, Chun-Lin Ni, Xiao-Geng Zheng, Bing-Wu Wang, Yi-Hang Zhou, Wan-Qi Zheng, and Xiao-Ping Liu
- Subjects
Hydrogen bond ,Chemistry ,Mechanical Engineering ,Picrate ,Dimer ,Inorganic chemistry ,Metals and Alloys ,02 engineering and technology ,Crystal structure ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,01 natural sciences ,0104 chemical sciences ,Electronic, Optical and Magnetic Materials ,Crystal ,Crystallography ,chemistry.chemical_compound ,Mechanics of Materials ,Differential thermal analysis ,Materials Chemistry ,0210 nano-technology ,Single crystal ,Monoclinic crystal system - Abstract
An organic material single crystal of [BzIQl][PIC] ([BzIQl]+ = benzylisoquinolinium; [PIC]− = picrate) has been grown by slow evaporation solution growth technique. Single crystal XRD studies reveal the crystal belongs to monoclinic system with C2/c. The two neighboring [PIC]− anions form a dimer through π⋯π interaction, while the cations stack to a columnar structure through C-H⋯π and π⋯π interactions. The anions (A) and cations (C) are arranged into a columnar structure in a ⋯AA-CC-AA-CC⋯sequence through C-H⋯O hydrogen bonds. The cations and anions are linked through electrostatic and other hydrogen bonding interactions form 3D network. The power XRD measurements substantiate the quality of the crystal. The presence of functional groups of the organic material was confirmed by FT-IR and FT-Raman analysis and theoretical studies. Differential thermal analysis (DTA) carried out on the grown crystal indicates that the material is stable up to 224.9 °C. Additionally, the organic material shows three main emission peaks about 385, 467 and 538 nm upon excitation at 241 nm in solid state at room temperature.
- Published
- 2016
6. Synthesis and Crystal Structure of a Novel Glycoluril Molecular Scaffold
- Author
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He-qi Zheng, Wei Yu, Zhi-guo Wang, and Zhi-gang Wang
- Subjects
010405 organic chemistry ,Chemistry ,Glycoluril ,General Chemistry ,Crystal structure ,010402 general chemistry ,Condensed Matter Physics ,Ring (chemistry) ,01 natural sciences ,0104 chemical sciences ,Crystal ,Crystallography ,chemistry.chemical_compound ,Paraformaldehyde ,Mannich reaction ,Organometallic chemistry ,Monoclinic crystal system - Abstract
A novel glycoluril scaffold 1, namely 1,6-(1,2-xylylene)-3,4-(1,3-dimetheneyl-hexahydropyrimidine)tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione, was synthesized by the Mannich reaction of 1,6-(1,2-xylylene)tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione 5 with propanediamine and paraformaldehyde. The yielded product 1 was confirmed with IR, NMR, EI-MS. X-ray crystallographic technique was also conducted and the result showed the crystal belongs to monoclinic system, space group P21/c with unit cell parameters a = 10.6892(11) A, b = 12.1226(9) A, c = 13.7822(13) A, α = 90°, β = 112.620(4)°,γ = 90°, V = 1648.5(3) A3, Z = 4, Dc = 1.428, Mr = 354.41, μ = 0.098 mm−1, F(000) = 752, R1 = 0.0522 and wR2 = 0.1138. A novel molecular scaffold, containing a heterocyclic ring instead of an aromatic ring, was synthesized by the Mannich reaction based on glycoluril.
- Published
- 2016
7. Nanotwinned Ti(O,C) induced by oriented attachment in a hot-pressed Nb–Ti–Al alloy
- Author
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Hua Wei, Qi Zheng, Zhiwu Shi, Hongyu Zhang, Tao Jin, and Xiaofeng Sun
- Subjects
010302 applied physics ,Ostwald ripening ,Materials science ,Polymers and Plastics ,Alloy ,Metals and Alloys ,Titanium alloy ,02 engineering and technology ,Crystal structure ,engineering.material ,021001 nanoscience & nanotechnology ,Microstructure ,01 natural sciences ,Electronic, Optical and Magnetic Materials ,Crystallography ,symbols.namesake ,Transmission electron microscopy ,0103 physical sciences ,Ceramics and Composites ,symbols ,engineering ,Lamellar structure ,0210 nano-technology ,Crystal twinning - Abstract
The microstructures and formation mechanisms of various kinds of Ti(O,C) twins in a Nb–23Ti–15Al alloy have been investigated. The crystallographic features of the twins are systematically characterized using transmission electron microscopy (TEM). Lamellar or corner Ti(O,C) twins consist of coherent {111} twin boundaries (TBs) and incoherent {112} TBs. The three-fold Ti(O,C) twins are newly found, with symmetric Σ9 {114} or asymmetric Σ9 {115}/{111} serving as the secondary TBs. Moreover, slabs on Ti(O,C) TBs showing three-layer periodic contrasts are identified to be the twin overlapping. According to the microstructure characteristics, we propose a new model based on oriented attachment to interpret the formation of Ti(O,C) twins, which involves the contact, rotation, attachment and Ostwald ripening of Ti(O,C) grains. Our results provide new insights on the formation mechanisms of nanotwinned grains.
- Published
- 2016
8. The role of surface copper species in Cu–Fe composite oxide catalysts for the water gas shift reaction
- Author
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Xingyi Lin, Rule Li, Qi Zheng, Yong Zhang, Juntao Ma, Chongqi Chen, and Yingying Zhan
- Subjects
Renewable Energy, Sustainability and the Environment ,Inorganic chemistry ,Mixing (process engineering) ,Energy Engineering and Power Technology ,chemistry.chemical_element ,Crystal structure ,Atmospheric temperature range ,Condensed Matter Physics ,Copper ,Water-gas shift reaction ,Catalysis ,Fuel Technology ,chemistry ,Texture (crystalline) ,Dispersion (chemistry) - Abstract
The water-gas shift reaction is studied using a series of Cu–Fe composite oxide catalysts, which were prepared by co-precipitation, deposition-precipitation, sol–gel, solid state reaction and mechanical mixing method, respectively. Distinct crystal structure and texture of the as-prepared catalysts were formed, and their reduction properties as well as surface basicities were modulated. The CO conversion in the water gas shift reaction is found to be correlation well with the Cu components in the temperature range of 200–350 °C, while the CO conversion is mainly controlled by Fe3O4 sites at temperature above 350 °C. The characterization results demonstrate that the formation of CuFe2O4 is ideal to obtain well dispersed Cu crystals; the weak basic sites are positive to the WGS reaction; and the strong interaction between copper and iron species can result in good Cu dispersion. The catalyst that was fabricated by the co-precipitation method, possesses the largest amount of CuFe2O4 and weak basic sites, as well as highly dispersed Cu crystals, thus showing the best catalytic activity and stability for the WGS reaction in our cases.
- Published
- 2015
9. Solvent‐assisted planar structure of a stilbene‐based salicylhydrazone compound: crystal structure, solvent‐ and aggregation‐induced emission, and switchable luminescence colouration.
- Author
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Fang, Zong-Bin, Zhang, Bin, Yang, Qi-Zheng, Zheng, Wenxu, Hu, Xiao-Lin, Huang, Xi-He, Huang, Chang-Cang, Zhuang, Nai-Feng, and Wu, Shu-Ting
- Subjects
CRYSTAL structure ,LUMINESCENCE ,STILBENE derivatives ,X-ray powder diffraction ,SINGLE molecules ,LUMINESCENCE spectroscopy ,STACKING interactions ,DIMETHYL sulfoxide - Abstract
A novel stilbene‐based salicylhydrazone compound {systematic name: (E)‐4,4′‐(ethene‐1,2‐diyl)bis[(N′E)‐N′‐(2‐hydroxybenzylidene)benzohydrazide] dimethyl sulfoxide disolvate, C30H24N4O4·2C2H6OS or L·2DMSO} was synthesized and characterized by single‐crystal X‐ray diffraction, powder X‐ray diffraction and luminescence spectroscopy. The title compound crystallizes in the monoclinic space group P21/c, with half a symmetry‐independent L molecule and one dimethyl sulfoxide (DMSO) solvent molecule in the asymmetric unit. The L molecule adopts an almost planar structure, with a small dihedral angle between the planes of the stilbene and salicylhydrazone groups. There are multiple π–π stacking interactions between adjacent L molecules. The DMSO solvent molecules act as proton donors and acceptors, forming hydrogen bonds of various strengths with the L molecules. In addition, the geometry optimization of a single molecule of L and its luminescence properties either in solution, as a solvated solid or as a desolvated solid were studied. The compound shows an aggregation‐induced emission (AIE) effect and exhibits switchable luminescence colouration in the solid state by the simple removal or re‐addition of the DMSO solvent. [ABSTRACT FROM AUTHOR]
- Published
- 2020
- Full Text
- View/download PDF
10. Chiral cyanide-bridged 1D FeIII-MnIII heterobimetallic chains: Synthesis, structures and magnetic properties
- Author
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Qi Zheng, Min-Xia Yao, Yi-Zhi Li, Feng Gao, and Jing-Lin Zuo
- Subjects
Tris ,Circular dichroism ,Stereochemistry ,Cyanide ,chemistry.chemical_element ,General Chemistry ,Crystal structure ,Optically active ,chemistry.chemical_compound ,Crystallography ,chemistry ,Ferromagnetism ,Enantiomer ,Boron - Abstract
Two couples of enantiomerically pure chiral cyano-bridged heterobimetallic one-dimensional (1D) chain complexes: [Mn(( R , R )-Salphen)Fe(Tp)(CN) 3 ] n ( 1 ) and [Mn(( S , S )-Salphen)Te(Tp)(CN) 3 ] n ( 2 ) (Salphen = N , N '-1,2- diphenyl ethylenebis (salicylideneiminato) dianion, Tp = tris(pyrazolyl) hydroborate), [Mn(( R , R )-Salphen)Fe(Tp*) (CN) 3 ·2H 2 O] n ( 3 ) and [Mn(( S , S )-Salphen)Fe(Tp*)(CN) 3 ·2H 2 O] n (4) (Tp* = hydridotris (3,5-dimethylpyrazol- 1-yl) borate), have been successfully synthesized by the reactions of Mn Ⅲ schiff-base complexes with the tricyanometalate building block, [(L Tp )Fe(CN) 3 ] - (L Tp = Tp or Tp*). All complexes are made up of neutral cyano-bridged zigzag double chains with (-Fe-C≡N-Mn-N≡C-) n as the repeating unit. Circular dichroism (CD) spectra confirm the enantiomeric nature of the optically active complexes. Magnetic studies demonstrate that ferromagnetic interactions are operative in these complexes. The ferromagnetic couplings become weak in the chains with the bending of the Mn-N≡C angles.
- Published
- 2012
11. Atomic Structure of a Short α-Helix Stabilized by a Main Chain Hydrogen-Bond Surrogate
- Author
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Paramjit S. Arora, Min Lu, Deyun Wang, Qi Zheng, and Jie Liu
- Subjects
Models, Molecular ,Magnetic Resonance Spectroscopy ,Hydrogen ,Protein Conformation ,Hydrogen bond ,Nucleation ,chemistry.chemical_element ,Hydrogen Bonding ,General Chemistry ,Crystal structure ,Nuclear magnetic resonance spectroscopy ,Crystallography, X-Ray ,Biochemistry ,Protein Structure, Secondary ,Catalysis ,Crystallography ,Colloid and Surface Chemistry ,Protein structure ,Chain (algebraic topology) ,chemistry ,Helix ,Peptides - Abstract
Herein we report the 1.15 A X-ray crystal structure of a short alpha-helix in which the N-terminal i and i + 4 main chain hydrogen bond is replaced with a carbon-carbon bond. The structure shows that the hydrogen-bond surrogate (HBS) derived alpha-helix truly resembles the structure of canonical alpha-helices and provides unequivocal support for our helix nucleation strategy.
- Published
- 2008
12. Conformational Transition between Four and Five-stranded Phenylalanine Zippers Determined by a Local Packing Interaction
- Author
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Qi Zheng, Jie Liu, Yiqun Deng, Neville R. Kallenbach, and Min Lu
- Subjects
Protein Conformation ,Chemistry ,Pentamer ,Stereochemistry ,Phenylalanine ,Amino Acid Motifs ,Molecular Sequence Data ,Crystal structure ,Protein engineering ,Crystallography, X-Ray ,Protein Engineering ,Protein Structure, Secondary ,Folding (chemistry) ,Residue (chemistry) ,Protein structure ,Tetramer ,Structural Biology ,Protein folding ,Amino Acid Sequence ,Molecular Biology - Abstract
Alpha-helical coiled coils play a crucial role in mediating specific protein-protein interactions. However, the rules and mechanisms that govern helix-helix association in coiled coils remain incompletely understood. Here we have engineered a seven heptad "Phe-zipper" protein (Phe-14) with phenylalanine residues at all 14 hydrophobic a and d positions, and generated a further variant (Phe-14(M)) in which a single core Phe residue is substituted with Met. Phe-14 forms a discrete alpha-helical pentamer in aqueous solution, while Phe-14(M) folds into a tetrameric helical structure. X-ray crystal structures reveal that in both the tetramer and the pentamer the a and d side-chains interlock in a classical knobs-into-holes packing to produce parallel coiled-coil structures enclosing large tubular cavities. However, the presence of the Met residue in the apolar interface of the tetramer markedly alters its local coiled-coil conformation and superhelical geometry. Thus, short-range interactions involving the Met side-chain serve to preferentially select for tetramer formation, either by inhibiting a nucleation step essential for pentamer folding or by abrogating an intermediate required to form the pentamer. Although specific trigger sequences have not been clearly identified in dimeric coiled coils, higher-order coiled coils, as well as other oligomeric multi-protein complexes, may require such sequences to nucleate and direct their assembly.
- Published
- 2006
13. Syntheses, crystal structures, weak interaction, magnetic and photoluminescent properties of two new organic-inorganic molecular solids with disubstituted benzyl triphenylphosphinium and tetra(isothiocyanate)cobalt(II) anion
- Author
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Wan-Qi Zheng, Le-Min Yang, Xiao-Geng Zheng, Bing-Wu Wang, Shu-Hua Ou, Tian Hu, Qian-Ting Liu, Ling-Zhi Zhan, Chun-Lin Ni, and Jia-Rong Zhou
- Subjects
Hydrogen bond ,Inorganic chemistry ,chemistry.chemical_element ,Crystal structure ,Triclinic crystal system ,Magnetic susceptibility ,Atomic and Molecular Physics, and Optics ,Analytical Chemistry ,Crystallography ,Molecular solid ,chemistry ,Instrumentation ,Cobalt ,Spectroscopy ,Monoclinic crystal system ,Coordination geometry - Abstract
Two new organic-inorganic molecular solids of tetra(isothiocyanate)cobalt(II) dianion and disubstituted benzyl triphenylphosphinium, [2Cl4FBzTPP]2[Co(NCS)4] (1) and [2Cl4ClBzTPP]2[Co(NCS)4] (2) ([2Cl4FBzTPP](+)=1-(2'-chloro-4'-fluorobenzyltriphenylphosphonium) and [2Cl4ClBzTPP](+)=1-(2',4'-dichlorobenzyltriphenylphosphonium), were synthesized and characterized by elemental analysis, FT-IR, UV-Vis spectra, ESI-MS and single crystal X-ray diffraction method. Compounds 1 and 2 crystallize in the monoclinic Pc and triclinic P-1, respectively. The Co(II) ion of the [Co(NCS)4](2-) anion shows a distorted tetrahedral coordination geometry. The [2Cl4FBzTPP](+) cations containing P(2) atoms in 1 form a column by the Cl⋯π interactions, while the [2Cl4ClBzTPP](+) cations in 2 form two columns by the C-H⋯π and π⋯π interactions. The anion and the cation are linked by C-H⋯S hydrogen bonds and Cl⋯S interactions. Magnetic susceptibility measurement in the temperature range 2-300K shows that both 1 and 2 exhibit a weak antiferromagnetic exchange interaction as the temperature falls, and ultraviolet fluorescence emission in the solid state at room temperature.
- Published
- 2014
14. Crystal structure of bis(1,10-phenanthroline-N,N′)-bis(2-indolylformato)- cadmium(II) hydrate, Cd(C9H7NO2)2(C12H8N2)2 · 3.5H2O
- Author
-
Bi-Song Zhang and Qi-Zheng Lou
- Subjects
Inorganic Chemistry ,Cadmium ,chemistry.chemical_compound ,Crystallography ,chemistry ,QD901-999 ,Phenanthroline ,chemistry.chemical_element ,General Materials Science ,Crystal structure ,Condensed Matter Physics ,Hydrate ,Nuclear chemistry - Published
- 2007
15. Preparation of photosensitized nanocrystalline TiO(2) hydrosol by nanosized CdS at low temperature
- Author
-
Ruxiu Cai, Zhike He, Zhihong Liu, Qi Zheng, and Jingyu Wang
- Subjects
Materials science ,Mechanical Engineering ,Nanoparticle ,Sintering ,HYDROSOL ,Bioengineering ,Nanotechnology ,General Chemistry ,Crystal structure ,Peptization ,Nanocrystalline material ,law.invention ,Chemical engineering ,Mechanics of Materials ,law ,Photocatalysis ,General Materials Science ,Calcination ,Electrical and Electronic Engineering - Abstract
A new method was developed for the fabrication of CdS-TiO(2) semiconductor nanoparticles as visible-light-excitable photocatalyst at low temperatures. Nanosized CdS acting as an effective and stable sensitizer was incorporated into TiO(2) by microemulsion-mediated solvothermal hydrolyzation followed by acidic peptization of the precipitate under 70 °C. The new method avoided the calcination or other pyrochemical treatments involved in traditional preparations, and thus eliminated the unwanted agglomeration of nanoparticles or the oxidation of CdS by oxygen. Compared to traditional methods, it was highly simplified, bypassing those miscellaneous steps like filtration, sintering, milling and redispersion in solutions. The crystal structure, configuration, element composition, as well as the light-absorption properties of the obtained CdS-TiO(2) hydrosol were characterized in detail. The hydrosol consisting of uniform and small crystalline particles of about 2 nm in diameter was thermodynamically stable and showed good dispersibility. The photocatalytic activity of the 'coupled' material was confirmed through the photocatalytic degradation of methylene blue (MB) dye under visible light irradiation, and the cooperative photocatalytic mechanism is discussed.
- Published
- 2011
16. Discovery of Potent and Selective Inhibitors of Cdc2-Like Kinase 1 (CLK1) as a New Class of Autophagy Inducers.
- Author
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Qi-Zheng Sun, Gui-Feng Lin, Lin-Li Li, Xi-Ting Jin, Lu-Yi Huang, Guo Zhang, Wei Yang, Kai Chen, Rong Xiang, Chong Chen, Yu-Quan Wei, Guang-Wen Lu, and Sheng-Yong Yang
- Subjects
- *
AUTOPHAGY , *VESICLES (Cytology) , *KINASES , *CRYSTAL structure , *LIVER injuries - Abstract
Autophagy inducers represent new promising agents for the treatment of a wide range of medical illnesses. However, safe autophagy inducers for clinical applications are lacking. Inhibition of cdc2-like kinase 1 (CLK1) was recently found to efficiently induce autophagy. Unfortunately, most of the known CLK1 inhibitors have unsatisfactory selectivity. Herein, we report the discovery of a series of new CLK1 inhibitors containing the 1H-[1,2,3]triazolo[4,5-c]quinoline scaffold. Among them, compound 25 was the most potent and selective, with an IC50 value of 2 nM against CLK1. The crystal structure of CLK1 complexed with compound 25 was solved, and the potency and kinase selectivity of compound 25 were interpreted. Compound 25 was able to induce autophagy in in vitro assays and displayed significant hepatoprotective effects in the acetaminophen (APAP)-induced liver injury mouse model. Collectively, due to its potency and selectivity, compound 25 could be used as a chemical probe or agent in future mechanism-of-action or autophagy-related disease therapy studies. [ABSTRACT FROM AUTHOR]
- Published
- 2017
- Full Text
- View/download PDF
17. The effect of Mn on the magnetic properties of YFe2
- Author
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Qing-qi Zheng, Yuan‐Bing Feng, Jian‐Wang Cai, He‐Lie Luo, and Zhi Zeng
- Subjects
Variational method ,Ferromagnetism ,Condensed matter physics ,Magnetic moment ,Chemistry ,Moment (physics) ,Atom ,General Physics and Astronomy ,Electronic structure ,Crystal structure ,Laves phase - Abstract
The fully self‐consistent discrete variational method within the local‐spin‐density framework has been employed to obtain the electronic structure and magnetic moments of the Mn‐containing cubic Laves phase pseudobinary compound of YFe2. The calculated results show that the substitution of Mn atoms on Fe sites weakens the ferromagnetism of this compound. The magnetic moments on distinct atomic sites were derived from the calculation. We found that when the Fe atom has one Mn atom in its nearest neighbor sites, its magnetic moment decreases rapidly, while the Mn moment is 0.71μB, parallel to the Fe moment. Based upon our results, the various experimental data have been satisfactorily explained.
- Published
- 1994
18. Crystal structure of (1,10-phenanthroline-N,N′)-bis(2-fluorobenzoato) - cadmium(II), Cd(C7H4O2F)2(C12H8N2)
- Author
-
Qi-Zheng Lou
- Subjects
Inorganic Chemistry ,Cadmium ,chemistry.chemical_compound ,Crystallography ,chemistry ,QD901-999 ,Phenanthroline ,chemistry.chemical_element ,General Materials Science ,Crystal structure ,Condensed Matter Physics ,Nuclear chemistry - Published
- 2007
19. Chiral Cyanide-Bridged CrIII-MnIII Heterobimetallic Chains Based on [(Tp)Cr(CN)3]-: Synthesis, Structures, and Magnetic Properties.
- Author
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Min-Xia Yao, Qi Zheng, Xu-Min Cai, Yi-Zhi Li, You Song, and Jing-Lin Zuo
- Subjects
- *
CHIRALITY , *CYANIDES , *CRYSTAL structure , *MAGNETIC properties , *SCHIFF bases , *CIRCULAR dichroism , *FERROMAGNETIC materials - Abstract
By the reactions of MnIII Schiff-base complexes with the tricyanometalate building block, [(Tp)Cr(CN)3]- (Tp = Tris(pyrazolyl) hydroborate), two couples of enantiomerically pure chiral cyano-bridged heterobimetallic one-dimensional (1D) chain complexes, [Mn((R,R)-Salcy)Cr(Tp)(CN)3∙1/4H2O∙1/2CH2Cl2]n (1) and [Mn((S,S)-Salcy)Cr(Tp)(CN)3∙1/4H2O∙1/2CH2Cl2]n (2) (Salcy = N,N'-(1,2-cyclohexanediylethylene)bis(salicylideneiminato) dianion), [Mn((R,R)-Salphen)Cr(Tp)(CN)3]n (3) and [Mn((S,S)-Salphen)Cr(Tp)(CN)3]n (4) (Salphen = N,N'-1,2-diphenylethylene-bis(salicylideneiminato) dianion), have been successfully synthesized. Circular dichroism (CD) spectra confirm the enantiomeric nature of the optically active complexes. Structural analyses reveal the formation of neutral cyano-bridged zigzag single chains in 1 and 2, and neutral cyano-bridged zigzag double chains in 3 and 4. Magnetic studies show that antiferromagnetic couplings are operative between CrIII and MnIII centers bridged by cyanide. Complexes 1 and 2 are the rare examples of chiral ferrimagnets; while complexes 3 and 4 exhibit a coexistence of chirality and spin-glass behavior in a 1D chain. [ABSTRACT FROM AUTHOR]
- Published
- 2012
- Full Text
- View/download PDF
20. Vibrational spectra, DFT calculations, and conformations of 5′-chloro-1-isopropyl-7-azaindirubin-3′-oxime.
- Author
-
Robbins, Timothy J., Wang, Yongmei, Yao, Qi-Zheng, Wang, Zhao-Hui, Cheng, Jingcai, and Li, Ying-Sing
- Subjects
- *
VIBRATIONAL spectra , *DENSITY functional theory , *CONFORMATIONAL analysis , *INDIRUBIN , *OXIMES , *STEREOISOMERS , *CRYSTAL structure - Abstract
Highlights: [•] IR and Raman spectra of the title compound were obtained. [•] Vibrational assignments were made based on the theoretical IR/Raman spectra. [•] The ZE stereoisomer with two viable isopropyl conformers was the most stable. [•] DFT optimized structures agree well with reported X-ray crystal structures. [ABSTRACT FROM AUTHOR]
- Published
- 2013
- Full Text
- View/download PDF
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