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Synthesis of tetra-substituted phthalocyanines bearing 2-(ethyl(m-tolyl)amino)ethanol: Computational and photophysicochemical studies
摘要： This work presents the synthesis of 4-(2-(ethyl(m-tolyl) amino) ethoxy) phthalonitrile (1) as ligand and its peripherally tetrasubstituted metal-free (2) and metallophthalocyanines (3-5) derivatives. Synthesized compounds were characterized by standart spectroscopy methods. The molecular structure of the ligand (1) was confirmed by single-crystal X-ray diffraction experiment. The crystallographic information file (cif) was uploaded to the data center with CCDC number 1853485. The optimized structure of the ligand (1) and the phthalocyanines (2-5) were obtained by using different metods such as B3lyp, HF and m062x method 3-21g, 6-31g, sdd basis set. In b3lyp/6-31++g(d,p) basis set, 1H and 13C NMR chemical shifts, IR spectrum and UV-Vis spectrum were measured in gas, chloroform and dimethylsulfoxide phase by means of the obtained optimized structure. Besides, the photophysical and photochemical properties of newly synthesized phthalocyanines (2-5) were investigated in DMSO, comparatively. Singlet oxygen quantum yields of the phthalocyanines (2-5) are ranging from 0.28 to 0.70.
关键词： synthesis,Phthalocyanine,photochemistry.,crystal structure,computational studies
更新于2025-09-23 15:23:52
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Five new coordination polymers of s- and d-block metals: Structural diversities, magnetic properties and luminescence
摘要： In order to explore the metal ions-controlled syntheses of coordination polymers (CPs), the temperature and solvent ratio were fixed in the reaction processes. By selecting a series of s- and d-block metal ions, five new CPs, [ZnL0.5(H2O)2]n (1), [CoL0.5(H2O)2]n (2), [Mn(H2L)(H2O)2]n (3), [Ca(H2L)(H2O)2]n (4) and [Ba(H2L)(H2O)2]n (5), have been synthesized by employing a less-investigated oxalamide N,N′-bis(4-phthalic acid) (H4L) ligand. H4L shows very versatile coordination modes and leads to various frameworks, including isomorphous 2D grid-like layer based on M2O2 cores for 1 and 2, isomorphous 4-connected 3D PtS frameworks based on 1D [M(CO2)2]n chains for 3 and 4, and a 2D wave-like layer based on [BaO3]n chains for 5.2 and 3 reveal the antiferromagnetic and ferromagnetic properties, respectively, while 1, 4 and 5 possesses strong solid state luminescence.
关键词： Luminescence,Crystal structure,Crystal engineering,Coordination polymer,Magnetic property
更新于2025-09-23 15:22:29
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Synthesis Characterization, Crystal Structure, and Fluorescence of a New Samarium Schiff Base Complex
摘要： A new samarium Schiff base complex with the formula [SmIII(NO3)3(H2O)L2]?EtOH, where L = {(E)-2-(((4-(ethoxycarbonyl)phenyl)iminio)-methyl)phenolate}, is determined by means of single crystal X-ray diffraction (XRD). The complex crystallizes in the orthorhombic space group Pbca with the following unit cell dimensions: a = 14.1304(19) ?, b = 18.0218(13) ?, and c = 31.246(2) ?. Photoluminescence characteristics of the complex are investigated experimentally in the solid state and obtained theoretically using the Sparkle/PM7 modeling. Moreover, several methods such as powder XRD, FT-IR and UV-Visible spectroscopy are utilized to confirm the structure of the complex.
关键词： Sparkle/PM7,crystal structure,samarium,Schiff base,fluorescence
更新于2025-09-23 15:22:29
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A Silicotungstate-Based Silver(I) Compound with Octanuclear Core: Synthesis, Crystal Structure and Luminescent Property
摘要： A novel silicotungstate-based silver(I) compound, formulated as [{Ag8(H3mtz)12}{SiW12O40}2]·8H2O (1) (H3mtz = 3-Mercapto-1,2,4-triazole) has been hydrothermally synthesized. This compound was identified by the single-crystal X-ray diffraction, and also characterized by FT-IR, UV, TG, PXRD and elemental analyses. The data show that it possesses the octanuclear silver(I) clusters and the anionic silicotungstates, which were connected via the hydrogen bonds and weak Ag–O bonds. Interestingly, the estimated optical bandgap of compound 1 is 1.95 eV, which falls into the range of semiconductors.
关键词： Polyoxometalate,Crystal structure,Luminescence,Silver(I)-based cluster
更新于2025-09-23 15:22:29
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A unique (4,4,5)-connected 3D zinc (II) metal-organic framework for highly efficient photodegradation of Rhodamine B under UV light
摘要： A new zinc (II) metal-organic framework, [Zn3(L)2(nbta)2]n (1) (L = 1,4-bis(benzimidazol-1-yl)-2-butene, H3nbta = 5-nitro-1,2,3-benzenetricarboxylic acid) was hydrothermally synthesized and structural characterized. 1 possesses a unique 3D (4,4,5)-connected network with a Schl?fla symbol of {42.63.8}2{44.62}{47.63}2. Furthermore, the photocatalytic property of 1 for degradation of the Rhodamine B (RhB) was examined under UV irradiation.
关键词： Semi-rigid bis(benzimidazole),Hydrothermal synthesis,Crystal structure,Metal-organic framework,Zinc (II),Photocatalytic degradation
更新于2025-09-23 15:22:29
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A hybrid perchlorate with a low band gap: Crystal structure, physicochemical characterization and Hirshfeld surfaces study
摘要： The anhydrous hybrid material (C6H10N2) (ClO4)2 has been synthesized by the slow evaporation method. X-ray diffraction on a single crystal shows that this compound crystallizes in the monoclinic system with the centrosymmetric space group P21/c. The 2D supramolecular network is stabilized by NeH/O interactions whereas the van der Waals contacts play a key role in the consolidation of the 3D packing as verified by Hirshfeld surface analysis in combination with 2D fingerprint plots. The 13C CP-MAS NMR spectrum is in agreement with the X-ray structure. DFT calculations allowed the attribution of the NMR peaks. FT-IR spectrum confirms the presence of various functional groups in the synthesized material. The thermal stability, phase transition and degradation, of this material has been studied using simultaneous TG-DTA. The gap between the frontier molecular orbitals is about 1.53 eV suggesting that the studied compound is a semiconducting material.
关键词： Crystal structure,Spectroscopic study: thermal analysis,Hirshfeld surfaces
更新于2025-09-23 15:22:29
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Synthesis, crystal structure and physical properties of Yb2Pd3Ge5
摘要： A systematic study on the existence of R2Pd3Ge5 intermetallics with heavy rare earth metals (R ? GdeLu) was conducted; only the Yb2Pd3Ge5 was revealed to exist. Its crystal structure was established by X-ray powder diffraction and re?ned by means of Rietveld method. This compound crystallizes in the orthorhombic U2Co3Si5 structure type (Ibam, oI40, Z ? 4, a ? 10.2628(1), b ? 12.0580(1), and c ? 5.98251(6) ?), which represents an ordered derivative of the tI10-ThCr2Si2 prototype, ubiquitous among intermetallics. Magnetization and susceptibility measurements indicate that Yb2Pd3Ge5 is a paramagnet with meff close to 0.8 mB/Yb-atom, suggesting a nearly divalent Yb state. Electrical resistivity and Seebeck coef?cient of the studied compound as a function of temperature con?rm its metallic-like behavior.
关键词： Yb intermetallics,Crystal structure,Magnetic properties,Germanides
更新于2025-09-23 15:22:29
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Structural investigation of oxygen stoichiometry during thermocycles in PMN-28PT
摘要： The current research focuses on the role of oxygen partial pressure on structure and phase transitions of (1-x)Pb(Mg1/3Nb2/3)O3-xPbTiO3 with x ? 0.28 (PMN-28PT). The changes in oxygen content have been traced through weight gain/loss during 160 cycles between 250 and 300 (cid:2)C. The structural phase transitions have been investigated by in-situ high temperature powder X-ray diffraction and high temperature Raman spectroscopy. The variations in oxygen content in PMN-28PT result in structural changes and have a signi?cant effect on electrical impedance. It is suggested that bonding between oxygen and Ti and Pb atoms in the perovskite structure of PMN-28PT can be controlled by low oxygen partial pressure heat treatment.
关键词： Crystal structure,Phase transitions,Oxide materials,Thermodynamic properties,Thermal analysis
更新于2025-09-23 15:22:29
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Structure and properties of layered perovskites Ba1-Ln Fe1-Co O3-δ (Ln = Pr, Sm, Gd)
摘要： A series of samples of overall composition Ba1-xLnxFe1-yCoyO3-δ (Ln = Pr, Sm, Gd) with x = 0.3-0.4; y = 0-0.5 were prepared by glycerin nitrate technique in air. The crystal structure of single-phase Ba1-xLnxFe1-yCoyO3-δ (Ln = Pr, Sm, Gd) determined by XRD was described as cubic (sp. gr. Pm3(cid:1)m). However, transmission electronic microscopy revealed that both Sm- and Gd-doped oxides possess tetragonal structure with 5-fold and 3-fold increased c parameter respectively. Oxygen content in the complex oxides has been determined in air over wide temperature range by means of thermogravimetry and iodometric titration. The change in oxygen content with temperature for the phases with five-layered ordering was significantly smaller than for the disordered phases.
关键词： oxygen nonstoichiometry,X-ray diffraction,oxide materials,transmission electron microscopy,crystal structure
更新于2025-09-23 15:22:29
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Zinc blende and wurtzite crystal structure formation in gold catalyzed InGaAs nanowires
摘要： III-V semiconductor nanowires made of materials which have the zinc blende crystal structure in bulk are well known to exhibit either the zinc blende or the wurtzite crystal structure. Understanding and controlling which crystal structure that forms is of highest importance for nanowire applications in a variety of areas. In addition to this, composition control in ternary nanowires is another key technology area for successful nanowire applications. We derive a general model, based on two-component nucleation theory, which we use to explain the so far less understood experimental observations of zinc blende, wurtzite, and mixed crystal structure as a function of growth conditions and composition, x, in gold catalyzed InxGa1-xAs nanowires. An interesting theoretical finding is that the wurtzite and zinc blende phases have different compositions, even if they are nucleated from the same catalyst particle at the same conditions.
关键词： A1. Nanostructures,A1. Nucleation,A1. Crystal structure,B2. Semiconducting III-V materials,B2. Semiconducting ternary compounds
更新于2025-09-23 15:22:29