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1.
Wataru Higemoto Kanetada Nagamine Shinji Kuroda Koki Takita 《Molecular Crystals and Liquid Crystals》2013,570(2):51-56
Abstract The microscopic state of the positively charged light particle in the transition metal dichalcogenide 2H-NbSe2 was studied using the muon spin relaxation method (μ+SR) and muon level crossing resonance method (μ-LCR). Muons are expected to stay at interlayer position and behaves as a hydrogen like intercalant. We discuss the relation between conduction electron properties and the muon's behavior. 相似文献
2.
Jean-Pierre Legros MichÈLe Bousseau Lydie Valade Patrick Cassoux 《Molecular Crystals and Liquid Crystals》2013,570(1-2):181-192
Abstract (TTF)3(BF4)2 crystallizes in the triclinic system, space group P1, a = 8.017(3), b = 8.601(1), c = 11.635(2) Å, α = 108.79(1), β = 100.96(2), γ = 99.09(2)°, Z = 1. The TTF entities are stacked in parallel columns arranged into parallel layers alternating with layers of BF4 ? anions. A TTF stack is constituted of (TTF+)2 diads interspersed with TTF° monads; the TTF+-TTF+ overlap is of the ring-over-ring type while the TTF+-TTF+ overlap is of the bond-over-ring type. These features explain the low conductivity ([sgrave]powdcr = 2 × 10?5 Ω?l cm?1) of this apparently non-stoichiometric TTF salt. 相似文献
3.
Ping-Rong Wei De-Dong Wu Bo-Mu Wu Ze-Ying Zhang Thomas C. W. Mak 《Journal of chemical crystallography》1991,27(10):609-615
Two zinc(II) complexes containing a flexible double betaine, namely [{Zn(L)Br2}n]·nH2O (1) and [{Zn(L)2(H2O)2}n](ClO4)2n·4nH2O (2) [L=1,4-diazoniabicyclo [2.2.2]octane-1,4-diacetate,−O2CCH2N+(CH2CH2)3N+CH2CO2
−], have been prepared and shown to have polymeric structures by single-crystal X-ray analysis. Complex (1) exhibits an infinite zigzag chain in which each zinc(II) atom is coordinated by two unidentate carboxylate oxygen atoms
and two bromide ligands in a distorted tetrahedral geometry. Complex (2) consists of an assembly of catonic Zn(L)2(H2O)2
2+ moieties and discrete perchlorate anions as well as lattice water molecules. In (2) each zinc(II) atom is coordinated by two pairs of unidentate carboxylate oxygen atoms and two aqua ligands in a distorted
octahedral geometry and cross-linked by skeletons of double betaine ligands to form a corrugated layer structure corresponding
to the plane (100). 相似文献
4.
In blue crystals of hauyne from two localities two broad signals due to Fe3+, a hole center of tetragonal site symmetry and an isotropic signal from an electron center were detected by electron paramagnetic resonance (EPR). According to its site symmetry the hole center is tentatively assigned to a [MgO4/2]0 species on an Al site with the unpaired electron delocalized over the oxygens. The site symmetry does not change with cooling to 20 K. The large linewidths of the signals from Fe3+ are interpreted as a result of the non-stoichiometry and high static disorder and some dipolar broadening. The linewidths of the other EPR signals are also larger than for corresponding centers in the isotypic sodalite. The cause of the blue colour is briefly discussed. 相似文献
5.
Yang Yun-xia Xu Min Dong Wenjing Ding Keying 《Molecular Crystals and Liquid Crystals》2018,664(1):69-76
By using 4,4′-dihydroxydiphenylsulfone (BPS) and 4,4′-dihydroxydiphenylsulfide (BTS) react with amidinethiourea and tetrabutylammonium respectively, two isomorphs of inclusion compounds of (n-C4H9)4N+·C12H9O4S?·C2H4N4S (1) and (n-C4H9)4N+·C12H9O2S?·C2H4N4S (2) were prepared and characterized by Single crystal X-ray diffraction. Although two varied types of V-shaped molecules were selected to react in the actual experimental process, two isomorphs with similar packing modes were finally obtained. Interestingly, amidinothiourea molecule occurred in situ oxidation reaction to generate a new compound of 3,5-dimido-1,2,4,-thiadiazole during the experiments, and these two inclusion compounds here are the pioneer examples of thiadiazole and tetraalkylammonium and can be regarded as two isomorphs due to their similar crystallization modes. In these two isomorphs, thiadiazole molecules derived from amidinothiourea link with various V-type molecules to develop the similar dumbbell-type hydrogen-bonded ribbons by the alike hydrogen bonding modes, then the ribbons interpenetrate with tetrabutylammonium to result in two stable isomorphism structures. 相似文献
6.
In this paper, the optical absorption and electron spin resonance (ESR) spectrum of Ni+‐doped CuAlS2 crystals have been studied by using a double spin‐orbit (SO) coupling approximation model, where the effects due to the SO coupling of the central metal 3d1 ion and those of ligands are included. From this model, the formulas of the ESR g factors g‖, g⊥ and hyperfine structure constants A‖, A⊥ for 3d1 ions in the tetragonal MX4 clusters are constructed. The optical absorption and ESR parameters for Cu+ sites of CuAlS2 have been calculated. The results obtained show that Ni+ ions substitute for Cu+ ions sites. (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
7.
Jin-Fang Liu Jun Tian Wei-Qiang Chen Li-Bo Liang Lin-Liang Yu Le-Min Yang Jia-Rong Zhou Chun-Lin Ni 《Journal of chemical crystallography》2012,42(5):450-454
Abstract
Two new salts based on [Ni(tdas)2]2− (tdas2− = 1,2,5-thiadiazole-3,4-dithiolate) anion, [Bz4EtPy]2[Ni(tdas)2] (1) and [4ClBz4EtPy]2[Ni(tdas)2] (2), have been prepared by reaction of Na2tdas, NiCl2·6H2O, and [Bz4EtPy]Br ([Bz4EtPy]+ = 1-benzyl-4-ethylpyridinium) or [4ClBz4EtPy]Br ([4ClBz4EtPy]+ = 1-(4′-chlorobenzyl)-4-ethylpyridinium), and characterized by elemental analyses, UV, IR, MS spectrum, molar conductivity and single crystal X-ray diffraction. Single-crystal X-ray diffraction analyses indicate that the two salts crystallize in a triclinic system with space group P−1. The unit cell contains two [Bz4EtPy]+/[4ClBz4EtPy]+ and one [Ni(tdas)2]2− anion in which the anion exhibits a quasi-planar structure. The crystals of 1 and 2 are stabilized through C–H···S and C–H···Ni hydrogen bonds, π···π stacking interactions and S···Cl short interactions. 相似文献8.
The center created by silver trapping an electron in borate glasses are considered. It is shown by ESR techniques that on trapping an electron, silver ions may form four types of centers: the single Ag0 or (Ag+ + e) centers, and, at higher Ag contents, the Ag0(Ag+) or (Ag+ + e) (Ag+) centers in which a second silver is involved. The formation and stability of these centers is critically dependent on the silver content, the concentration of alkali and the temperature of irradiation and measurement. The Ag0(Ag+) center is generally enhanced by increasing silver and decreasing alkali content and does not show separate signals for the two isotopes 107Ag, 109Ag because the two silvers in proximity occur in three different isotope combinations which are superimposed.Above 20% alkali the hyperfine splitting constant for the silver—electron trap center was found to decrease with increasing alkali content, probably in connection with the increasing appearances of non-bridging oxygens and the trapping of the electron in an oxygen vacancy in the vicinity of Ag+, i.e. a change from Ag0 to (Ag+ + e) center. A similar decrease was observed in high alkali (30% R2O) glasses with changes of alkali from Li+ to K+. 相似文献
9.
Yong Seop Han 《Journal of Non》2003,321(3):210-216
1.48 μm emission properties and the cross-relaxation mechanism of Tm3+ ions in 0.7(Ge0.25As0.10S0.65) + 0.15GaS3/2 + 0.15CsBr glass were investigated. Both the relative intensity ratio of the 1.48 μm emission to 1.82 μm and the measured lifetime of the 3H4 level decreased with increasing Tm3+ concentration. When temperature decreased from room temperature to 20 K, lifetimes of the 3H4 level increased from 670 to 970 μs. At the same time, the critical distance for cross-relaxation decreased from 1.11 to 0.93 nm. These results indicate that cross-relaxation (3H4, 3H6 → 3F4, 3F4) became less effective as temperature decreased. Analysis of the temperature dependence of cross-relaxation rates showed that cross-relaxation in Tm3+ is a phonon-assisted energy transfer process. The major phonon contributing to the process is from the Ga-Br vibration in [GaS3/2Br]− units. 相似文献
10.
The crystal structures of two amine base salts, the hydrazinium, 1, and the hydroxylammonium, 2, of dinitramide have been determined. 1 crystallizes in the monoclinic space group P 21/c with cell dimensions a = 8.312(3), b = 5.654(1), c = 10.659(3) Å, = 93.73(3)°, while 2 crystallizes in the orthorhombic space group Pcab (nonstandard setting of Pbca) with cell dimensions a = 6.439(2), b = 12.470(4), c = 30.816(14) Å. The structures of 1 and 2 contain protonated amine cations and dinitramide anions linked by hydrogen bonding. In addition, in 2 there are both neutral and zwitterionic hydroxylamine moieties involved in the hydrogen bonding scheme. Thus in 2 the complete formula unit is (NH3
+OH)2[N3O4
–]2 · (NH2OH) middot; (NH3
+O–), and in this structure the hydroxylamine exists in its three possible forms: protonated, neutral, and zwitterionic. In both structures the conformations adopted by the dinitramine anions can be related to the types of hydrogen bonds it forms with the surrounding amine cations. 相似文献
11.
Rajalingam Agneeswari Minsung Kong Jihoon Lee Ji Hyeon Kwon Vellaiappillai Tamilavan Seong Soo Park 《Molecular Crystals and Liquid Crystals》2019,685(1):29-39
AbstractTwo new semiconducting organic small molecules, namely BDTQ-BDT(EH) and BDTQ-BDT(OC), were prepared by attaching electron accepting 2,3-didodecyl-6,7-difluoro-5,8-di(thiophen-2-yl)quinoxaline (DTQ) unit on 2,6-position of electron donating 4,8-bis(2-ethylhexyloxy)benzo[1,2-b:4,5-b']dithiophene (BDT(EH)) and 4,8-bis(octyloxy)benzo[1,2-b:4,5-b']dithiophene (BDT(OC)) units. Molecule BDTQ-BDT(EH) showed higher thermal stability (5% weight loss temperature, Td “349 оC), slightly lower band-gap (Eg “2.10?eV) and deeper highest occupied molecular orbital energy level (HOMO “–5.36?eV) level compared to those (Td “336 оC, Eg “2.11?eV, and HOMO “–5.30?eV, respectively.) of the molecule BDTQ-BDT(OC). The organic solar cells (OSCs) made with the synthesized molecules as an electron donor and [6,6]-phenyl C71 butyric acid methyl ester (PC70BM) as an electron acceptor gave a maximum power conversion efficiency (PCE) of 1.20% and 0.83%, respectively, for BDTQ-BDT(EH) and BDTQ-BDT(OC). This study confirmed that the substituents attached on the 4,8-position of BDT unit greatly alter the properties of the resulting molecules. 相似文献
12.
A. Meerschaut Y. Moëlo L. Cario A. Lafond C. Deudon 《Molecular Crystals and Liquid Crystals》2013,570(2):1-8
Abstract Stability of misfit layer chalcogenides (M.L.C.) is always governed by a charge transfer (C.T.) mechanism. A comparison between M.L.C. and parent intercalated layered binary systems shows comparable characteristics, which illustrate the role of electron donor for the MX part (or its corresponding A-intercalant species) towards the TX2 acceptor part. In that way, intercalation chemistry within the vdW gap of multilayered TX2 misfit derivatives is also considered. The donor character of the MX part, easy to understand when trivalent M cations are present, can be also assumed if a divalent M cation is partly substituted for a trivalent one, as revealed from precise electron microprobe analysis. Examples of M.L.C. with enlarged MX part (with mixed M+II, M+III) emphasize the reality of the C.T. This M-to-T donor effect necessarily controls the transport and intercalation properties. 相似文献
13.
K. Balasubramani P. Devi M. Hemamalini P. Thomas Muthiah R. J. Butcher 《Journal of chemical crystallography》2011,41(12):1894-1900
Abstract
Hydronium tetra(thiocyanato-κN)-zinc (II) tri (2-amino-4,6-dimethylpyrimidinium) 2-amino-4,6-dimethylpyrimidine dinitrate [H3O+ Zn(NCS)4 3(C6H10N3 +) C6H9N3 2(NO3)−] and bis(2-amino-4,6-dimethylpyrimidinium) tetrachlorocobaltate(II) monohydrate [2(C6H10N3 +)] CoCl4 H2O have been synthesized and characterized by X-ray diffraction analysis and spectroscopic studies. In compound 1, the coordination geometry around zinc is distorted tetrahedral, Zn being bonded to four N atoms from the thiocyanate anions. In compound 2, the anion [CoCl4]2− displays distortion from ideal tetrahedral geometry. The 2-amino-4,6-dimethylpyrimidine cations are not directly coordinated to zinc/cobalt, but are hydrogen bonded to the thiocyanate/chloride ions. In both the compounds the protonated nitrogen N1 and the 2-amino group are hydrogen bonded to the nitro group/chloride ions/water molecule through N–H···O and N–H···Cl hydrogen bonds to form R22(8) motifs. In both the compounds, the pyrimidine cations also form base pairs via a pair of N–H···N hydrogen bonds involving the amino group and the unprotonated ring N atom. The crystal structures are further stabilized by N–H···S, O–H···O, C–H···O and C–H···Cl hydrogen bonds. 相似文献14.
K. Balasubramani M. Hemamalini S. Francis P. Thomas Muthiah T. Vijay T. N. Guru Row G. Bocelli A. Cantoni 《Journal of chemical crystallography》2010,40(4):316-322
Abstract
The complexes, Ba (HQS) (H2O)4 (HQS = 8-hydroxyquinoline-5-sulfonic acid) (1) and Ag (HIQS) (H2O) (Ferron = 7-iodo-8-hydroxyquinoline-5-sulfonic acid) (2) have been synthesized and characterized by X-ray diffraction analysis and spectroscopic studies. In compound 1, Ba2+ ion has a nine-coordinate monocapped antiprismatic geometry. In compound 2, Ag+ has distorted tetrahedral coordination and Ag···I interactions generate the supramolecular architectures. The complexes have been characterized by FT-IR and UV–Visible measurements. In both the structures, the inversion-related organic ligands are stacked over one another leading to three-dimensional networks. 相似文献15.
Yunxia Yang Wenjing Dong Lihua Li Li Zhang Jinfeng Wu Haiyan Li 《Molecular Crystals and Liquid Crystals》2017,658(1):165-176
Herein four inclusion compounds of 2,2′-dithiosalicylic acid and tetraalkylammonium, 2(CH3)4N+·C14H8O4S22?·H2O (1), (C2H5)4N+·C14H9O4S2?·0.25H2O(2), (n-C3H7)4N+·C14H9O4S2? (3) and (n-C4H9)4N+·C14H9O4S2?(4) are prepared and characterized by X-ray single crystal diffraction. As shown in the results, compounds 1 and 3 belong to orthorhombic crystal system with different space groups of P212121 and Pca21, and 2 and 4 are monoclinic system with similar groups of P21/n and P21/c. The crystallography data are displayed below: 1: a = 10.5903(7) Å, b = 10.6651(7) Å, c = 21.9476(13) Å, V = 2478.9(3) Å3, Z = 4, R1 = 0.0359; 2: a = 8.13340(1) Å, b = 22.0741(3)Å, c = 13.2143(2)Å, β = 101.6360(1) °, V = 2323.70(6) Å3, Z = 1, R1 = 0.0385; 3: a = 15.7857(2) Å, b = 8.24830(1) Å, c = 20.2599(2) Å, V = 2637.94(5) Å3, Z = 4, R1 = 0.0308degree4: a = 11.7476(2) Å, b = 17.1346(1) Å, c = 16.3583(3)Å, β = 109.4560(1) °, V = 3104.74(9)Å3, Z = 4, R1 = 0.0562. Interestingly, although the carbon chains of the guest templates vary from methyl group to butyl group, the host molecules of 2,2′-dithiosalicylic acid all construct the similar 2D hydrogen-bonded host layers with or without the existence of water molecules to contain the guest templates to yield analogous sandwich-like inclusion compounds. Obviously, although the guest templates will have certain effects on the ultimate formation of these crystal structures, the host molecule of 2,2′-dithiosalicylic acid is a controlling factor to form these four inclusion compounds. 相似文献
16.
L. D. Bogomolova V. A. Jachkin S. A. Prushinsky S. A. Dmitriev S. V. Stefanovsky Yu. G. Teplyakov F. Caccavale E. Cattaruzza R. Bertoncello F. Trivillin 《Journal of Non》1997,210(2-3)
Radiation defects induced by ion bombardment of multicomponent oxide glasses of five compositions (phosphates and borosilicates) were investigated by means of electron paramagnetic resonance (EPR). The samples were implanted with N+, O+, Ar+, Mn+, Cu+ and Pb+ ions at energy E=150 keV at three different doses between 3×1015 and 1017 ions/cm2. The broad anisotropic EPR spectra with principal g-values answering the relationship gz>gy>gx˜ge (ge is g-factor of free electron) were observed for the samples of all five compositions. The g-values depend on glass composition. For example, gz ranges from 2.016 to 2.057. Computer simulation shows that the spectra of many samples are superpositions of two spectra with g-values answering the mentioned relationship. These spectra are attributed to molecular O2− ions weakly coupled with glass network. In some samples narrow almost symmetric lines with g=2.0025±0.0005 were observed. The possible radiation defects responsible for this signal are discussed. 相似文献
17.
Rupali Rastogi S. K. Srivastava R. J. Butcher J. P. Jasinski 《Journal of chemical crystallography》2011,41(3):391-400
Abstract
3-(Phenylseleno) propylammonium acetate, C9H14NSe+ C2H3O2 –, L 1 , the first example of a selenium bearing acetate salt has been synthesized and characterized by spectroscopic, NMR, DSC and single crystal X-ray crystallographic techniques. L 1 crystallizes with one cation–anion pair in the asymmetric unit. Reactions of L 1 with four different metal salts revealed four new selenium bearing compounds (1–4) whose identities are characterized by spectroscopic and NMR techniques. The crystal structure of Compound 1, [C9H14NSe]2+ [ClO4]2–, whose crystal structure has been confirmed. It crystallizes with two independent cation–anion pairs in the asymmetric unit. Both L 1 and Compound 1 display strong N–H···O hydrogen bond intermolecular interactions which help stabilize crystal packing in the unit cell. 相似文献18.
E. F. Sheka V. S. Makarova E. D. Somonovskaya E. F. Sheka 《Molecular Crystals and Liquid Crystals》2013,570(3-4):259-339
Abstract Our previous thermodynamical approach was reexamined to study phase transition of anion radical salts, [(C6H5)3PCH3]+ 1 ? x[(C6H5)3AsCH3]+ x(TCNQ)? 2,(0≤x≤1). The mechanism of the phase transition of the solid solution at 1 atm pressure was confirmed to be αy [(C6H5)3PCH3]+ 1 ? x[(C6H5)3AsCH3]+ x(TCNQ)? 2,(0≤x≤1) βy, and the volume change assoiated with the phase transition was estimated to be ΔV =-1.3 (1-x) cm3/mol. 相似文献
19.
《Journal of Non》2006,352(38-39):3970-3978
Nanoparticles of titanium dioxide co-doped with Y3+ and Rb+ were prepared using the sol–gel method and were characterized by thermogravimetric-differential thermal analysis (TG-DTA), scanning electron microscopy (SEM), X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS) analysis. Y3+ and Rb+ co-doped TiO2 powder calcined at 800 °C shows a synergistic effect, which shifted the transformation anatase–rutile to higher temperature. X-ray diffraction and XPS analysis revealed that Y3+ and Rb+ did not enter into the crystal lattices of TiO2 and are uniformly dispersed onto TiO2 particles. In this study, the conductivity measurements were performed under ambient atmosphere on undoped and co-doped TiO2 in order to investigate the defect chemistry by identifying the predominant charge carriers. An increase in the conductivity σ of nano-TiO2 is shown when the samples were co-doped with Y3+ and Rb+. 相似文献
20.
The hydrated 1:1 adducts of an olefinic double betaine with perchloric and nitric acids, L·HClO4·H2O I and L·HNO3·N2O2 [L=cis-(p-Me2N+C5H4N)2C2(COO–)2], have been shown to be nearly isostructural by X-ray crystallography and infrared spectroscopy. The common cationic unit HL+ of both compounds exhibits significant semi-quinonoid character and possesses symmetrym, ist two coplanar carboxylate groups being linked by a very strong, nearly linear intramolecular O–H–O hydrogen bond [O...O 2.397(9)Å and O–H–O 167.1° for1; 2.388(7)Å and 167.4° for2]. The HL+ units are further connected by intermolecular O–H...O hydrogen bonds between the exocyclic carboxyl oxygen atoms and the water molecules to generate polymeric zigzag chains running parallel to thec axis, and the disordered ClO4 or NO
3
–
anions occupy channels running parallel to thea axis in the resulting host lattice. 相似文献