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ArticleDrug Design, Molecular Docking, and ADMET Prediction of CCR5 Inhibitors Based on QSAR StudyTONG Jian-Bo*, ZHANG Xing, BIAN Shuai and LUO Ding
Chin. J. Struct. Chem. 2022, 41, 2202001-2202013 DOI: 10.14102/j.cnki.0254-5861.2011-3268
February 15, 2022
HIV, CCR5 inhibitors, Topomer CoMFA, HQSAR, ADMET
ABSTRACT
The chemokine receptor CCR5 is a main and necessary co-receptor for which HIV can recognize and enter the cells, and has been identified as a potential new target for the design of new anti-HIV therapeutic drugs. Highly active CCR5 inhibitors can prevent HIV-1 from entering target cells and block the process of infection. In this study, HQSAR and Topomer CoMFA methods were used to establish QSAR models for 75 1-(3,3-diphenylpropyl)-piperidinyl and urea derivatives, and cross-validation and non-cross-validation were performed on the generated models. Two models with good statistical parameters and reliable prediction capabilities are obtained: (Topomer CoMFA: q2 = 0.687, r2 = 0.868, r2pred = 0.623; HQSAR: q2 = 0.781, r2 = 0.921, r2pred = 0.636). Contour maps and color code maps provide a lot of useful information for determining structural requirements that affect activity. Topomer search technology was used for virtual screening and molecular design. Surfex-dock method and ADMET technology were used to conduct molecular docking, oral bioavailability and toxicity prediction of the designed drug molecules. Results showed that A/ASN425, A/GLY198 and A/TRP427 may be the potential active residues of CCR5 inhibitors evaluated in this study, with 40 newly designed 1-(3,3-diphenylpropyl)-piperidinyl and urea derivatives which have the main ADMET properties and can be used as a reliable anti-HIV inhibitor. These results provide a certain theoretical basis for the experimental verification of new compounds in the future. -
ArticleTemperature-controlled Structural Diversity of Two Cd(II) Coordination Polymers Based on the Dicarboxylate LigandCHEN Fang-Min, ZHOU Chi-Chi, HE Xiong, LI Yan* and ZHANG Xiu-Qing*
Chin. J. Struct. Chem. 2022, 41, 2202014-2202022 DOI: 10.14102/j.cnki.0254-5861.2011-3234
February 15, 2022
Cd(II) coordination polymers, p-phthalic acid, Hirshfeld surface, Luminescent properties
ABSTRACT
Two new 3-D Cd(II) coordination polymers with p-phthalic acid (p-BDC) and 4,4΄-dipyridyl-amine (4,4΄-dpa), namely [Cd2(p-BDC)2(4,4΄-dpa)2]n 1 and {[Cd(p-BDC)(4,4΄-dpa) (H2O)]·4H2O}n 2 were successfully synthesized under hydrothermal conditions at 120 and 140 °C. They were characterized by single-crystal X-ray diffraction, IR, PXRD and TGA. It was further characterized by Hirshfeld surface (HS) analysis for complex 2. The luminescent properties of the complexes have also been investigated. -
ArticleCrystal Structure, Fe3+ Luminescence Sensing and Color Tuning of 2D Lanthanide-metal-organic Frameworks Constructed from Tricarboxylic Acid LigandPAN Meng-Qi, YANG Run-Qi, MUHAMMAD Yaseen, CAI Kun-Tong, HAN Feng, ZHANG Hao-Chen, NIU Yuan-Qing and WANG Hao*
Chin. J. Struct. Chem. 2022, 41, 2202023-2202033 DOI: 10.14102/j.cnki.0254-5861.2011-3243
February 15, 2022
lanthanide metal-organic frameworks, sensing, luminescence, Fe3+, color tuning
ABSTRACT
A new lanthanide metal-organic framework (MOF) [Eu(BTB)(phen)(DMF)]DMF (1, DMF = N,N-dimethylformamide) was synthesized using H3BTB (1,3,5-tri(4-carboxyphenyl)benzene) and phen (1,10-phenanthroline) under solvothermal conditions. The structure of the prepared MOF was characterized by single-crystal X-ray diffraction analyses, elemental analysis, fluorescence spectrum, FT-IR spectroscopy, powder X-ray diffraction and thermogravimetric analyses. The structure of 1 can be viewed as a 3-D supramolecular network, which is formed by the stacking of 2D layers through π-π interaction. The luminescence explorations revealed that 1 possesses favorable selectivity and sensitivity for testing Fe3+. Additionally, color tuning was achieved by varying Eu3+:Tb3+ ratios in the reaction mixtures. -
ArticleSynthesis, Structures, Luminescence and Catalytic Activity in the Knoevenagel Condensation Reaction of Two Cd(II) Coordination Polymers Based on a Biphenyl-dicarboxylic AcidWU Jiang* and GU Jin-Zhong*
Chin. J. Struct. Chem. 2022, 41, 2202034-2202042 DOI: 10.14102/j.cnki.0254-5861.2011-3250
February 15, 2022
coordination polymer, dicarboxylic acid, luminescence, catalytic properties, Knoevenagel condensation reaction
ABSTRACT
Two cadmium coordination polymers, namely [Cd(μ-dda)(H2biim)]n (1) and [Cd(μ4-dda)(py)]n (2) have been constructed hydrothermally using H2dda (H2dda = 4,4΄-dihydroxybiphenyl-3,3΄-dicarboxylic acid), H2biim (H2biim = 2,2΄-biimidazole), py (py = pyridine), and cadmium chloride at 160 °C. The products were isolated as stable crystalline solids and were characterized by IR spectra, elemental analyses, thermogravimetric analyses (TGA), and single-crystal X-ray diffraction analyses. Single-crystal X-ray diffraction analyses revealed that both compounds crystallize in the monoclinic system, space group C2/c. Compound 1 discloses a 1D chain structure. Compound 2 features a 3D framework. The luminescent properties of compounds 1 and 2 were evaluated. Besides, the catalytic activities in the Knoevenagel condensation reaction of two compounds were investigated. Compound 1 exhibits an excellent catalytic activity in the Knoevenagel condensation reaction at room temperature. -
ArticleA Viologen-bearing Coordination Polymer with Multi-stimuli Responsive BehaviorsAN Miao-Miao, CUI Jing-Wang, TAN Bin, CHEN Yun-Rui and ZHANG Jie*
Chin. J. Struct. Chem. 2022, 41, 2202043-2202048 DOI: 10.14102/j.cnki.0254-5861.2011-3245
February 15, 2022
viologens, coordination polymer, multi-stimuli response
ABSTRACT
A viologen-bearing Zn(II) coordination polymer, [Zn(Bpybc)SO4]·H2O, has been successfully synthesized and structurally characterized. The title compound exhibits sunlight and UV-induced photochromism, thermoschromism, and amine-selective chemochromism. -
ArticleEffect of Fluorination on the Crystal Structure, Stability and Gas Adsorption Property in Zinc(II) Metal-organic FrameworksZHANG Xin, CHEN Zhen-Xia, YANG Yong-Tai, DENG Ming-Li* and WENG Lin-Hong
Chin. J. Struct. Chem. 2022, 41, 2202049-2202056 DOI: 10.14102/j.cnki.0254-5861.2011-3264
February 15, 2022
metal-organic frameworks, fluorine functionalization, X-ray crystallography, gas adsorption
ABSTRACT
Three zinc(II) metal-organic frameworks (xF-MAC-3) have been synthesized by using Zn(II) salts, 3,5-dimethyl-1H-1,2,4-triazole (Hdmtrz) and different fluorination degree carboxylate ligands, which are analogic structures and can be described as (6,6)-connected pcu-b net. We find that the fluorine atoms have structural regulation effect on xF-MAC-3, which can not only enlarge the torsion angle 𝜑 of carboxylate ligands but also elevate the space group of structures. Besides, the CO2-273 K uptake increased from 23.21 cm3·g-1 (MAC-3) to 36.13 cm3·g-1 (4F-MAC-3) and H2-77 K uptake increased from 24.33 cm3·g-1 (MAC-3) to 59.79 cm3·g-1 (4F-MAC-3), which means fluorination can enhance the gas adsorption uptake of xF-MAC-3 analogues. Furthermore, the results of fluorination in xF-MAC-3 analogues offer a potential way to study the ligand pre-functionalization effect on the structures and properties of MOFs analogues. -
ArticleSynthesis, Crystal Structure and DNA-Binding Property of a New Cu(II) Complex Based on 4-(Trifluoro-methyl)nicotinic AcidSHAN Feng-Lin, SONG Huan, GAO Xue-Zhi, LI Bing and MA Xiao-Xia*
Chin. J. Struct. Chem. 2022, 41, 2202057-2202063 DOI: 10.14102/j.cnki.0254-5861.2011-3257
February 15, 2022
4-(trifluoro-methyl) nicotinic acid, crystal structure, DNA
ABSTRACT
A new complex [Cu1.5(tfc)3(H2O)4]·3H2O (1, Htfc = 4-(trifluoro-methyl) nicotinic acid) has been synthesized and characterized by X-ray single-crystal diffraction, elemental analysis, IR spectra and thermo-gravimetric analysis. 1 belongs to orthorhombic system, space group Pccn with a = 44.507(2), b = 10.7710(6), c = 11.7544(7) Å, V = 5634.9(6) Å3, Z = 1, Dc = 1.803 mg·cm-3, F(000) = 3068, μ = 1.266 mm-1, the final R = 0.0488 and wR = 0.1103 with I > 2σ(I). The Cu(II) ion is coordinated by two N and two O atoms from different Htfc as well as two O atoms from two coordinated water molecules, forming a 0D motif with distorted octahedral geometry. The adjacent 0D units are linked into 2D structures through bridge connection coordination mode. In addition, the binding properties of the complex with CT-DNA were investigated by fluorescence and ultraviolet spectra. UV spectra indicate classical intercalation between the complex and CT-DNA. Moreover, the interactions between the ligand and the complex with CT-DNA were studied by EtBr fluorescence probe, which proved that these compounds bind to CT-DNA through an intercalation mode. The binding constants were 0.76 and 1.15 for Htfc and complex 1, which means 1 has stronger interaction with CT-DNA than Htfc. -
ArticleStructural and Magnetic Characterization of Two New Coordination Compounds Based on a Fluorene Derivative LigandYANG Qing-Feng*, YUE Kai, WANG Zhi-Hui, LAI Xiao-Yong, WANG Xiao-Zhong* and QIN Ling
Chin. J. Struct. Chem. 2022, 41, 2202064-2202072 DOI: 10.14102/j.cnki.0254-5861.2011-3266
February 15, 2022
low-dimensional coordination compounds, fluorene derivative, magnetic properties
ABSTRACT
Two new coordination compounds [Co(FDC)2(H2O)2]n (1) and [Cu(FDC)2(2,2΄-bpy)]·DMF·H2O (2) (HFDC = 9-fluorenone-4-carboxylic acid, bpy = 2,2΄-bipyridine, DMF = N,N-dimethylformamide) were prepared by the reactions of corresponding metal salts with a fluorene derivative ligand of HFDC. Both compounds were thoroughly analyzed by X-ray single-crystal diffraction, elemental analysis, IR spectra, PXRD and thermal analysis. Compound 1 features a 1D structure. Via two kinds of O‒H···O hydrogen bonds, such 1D chains self-assemble into a 3D supramolecular structure stabilized by the offset face-to-face π···π interactions. Compound 2 features a dinuclear structure which, via O‒H···O and C‒H···O hydrogen bonds, self-assembles into a 2D supramolecular layer strengthened by strong face-to-face π···π interactions. And variable-temperature magnetic susceptibilities of 1 and 2 indicate weak antiferromagnetic interactions between the Co(II) and Cu(II) metal ions. -
LetterStructure and Properties of a Cd(II) Metal-organic Framework Based on a Newly Designed Heterotopic Tripodal N-Donor LigandHUANG Jie-Fen, CHEN Yi-Hao, LIANG Zhen-Hua, ZHENG Sheng-Run* and CAO Jun*
Chin. J. Struct. Chem. 2022, 41, 2202073-2202078 DOI: 10.14102/j.cnki.0254-5861.2011-3274
February 15, 2022
heterotopic tripodal ligand, metal-organic framework, topology, crystal structure
ABSTRACT
In this paper, a Cd(II) metal-organic framework (MOF), Cd-DIBT (HDIBT = 5-(3΄,5΄-di(1H- imidazol-1-yl)-[1,1΄-biphenyl]-4-yl)-1H-tetrazole), has been constructed based on a newly designed heterotopic tripodal ligand containing both imidazolyl and pyrazolyl groups. The Cd-DIBT exhibits a new three-dimensional (3,3,9)-connected trinodal network topology with point symbol of (42·6)(43)2(48·615·812·10) (namely scnu) based on binuclear secondary building blocks (SBUs). Staggered 1D channels were observed in such framework and was estimated to have 5487 Å3 potential solvent area (56%). The stability study reveals that the framework is unstable and easily transforms into amorphous MOF after the removal of guest molecules. In addition, the Cd-DIBT shows a ligand-centered luminescence. -
LetterA Terbium(III)-organic Coordination Polymer: Synthesis, Characterization and Its LuminescenceMI Ying-Hao, YANG Ming-Xue, KUANG Xiao-Fei* and LU Can-Zhong*
Chin. J. Struct. Chem. 2022, 41, 2202079-2202084 DOI: 10.14102/j.cnki.0254-5861.2011-3277
February 15, 2022
coordination polymer, crystal structure, photoluminescence
ABSTRACT
A new 3D terbium(III) metal-organic network [Tb(HIMDC)(HCOO)(H2O)]n (complex 1) has been synthesized by Tb3+ ions coordinated with 4,5-imidazole dicarboxylic acid (H3IMDC) and formic acid under solvothermal conditions with the mixed solvents of N,N-dimethylformamide (DMF) and H2O. The unambiguous structural determination has been confirmed by single-crystal X-ray diffraction combined with elemental analysis, infrared (IR) spectrum, thermogravimetric analysis (TGA) and powder X-ray diffraction (PXRD). Complex 1 crystallizes in orthorhombic Fdd2 space group with a = 22.295(2), b = 24.097(3), c = 6.7256(6) Å, V = 3613.3 Å3, Z = 16, Dc = 2.765 g/cm3, F(000) = 2816, μ = 7.855 mm-1, the final R = 0.0173 (I ≥ 2σ(I)), wR = 0.0416 (all data) and GOOF = 1.068. In complex 1, the Tb3+ ions are connected by HIMDC2- anions into 2D metal-organic layers which are further extended into a three-dimensional (3D) architecture through formic acid functional motif. In addition, complex 1 shows intense and characteristic green luminescence. -
LetterA Novel 3D CdII -CP Based on a Bi-functional (N-/O-Sites) Triazole-modified Carboxyl Ligand: Structure, Topology and PhotoluminescenceZHAO Dan, GUO Ting-Ting, AN Yan-Yan, YAN Juan-Zhi*
Chin. J. Struct. Chem. 2022, 41, 2202085-2202090 DOI: 10.14102/j.cnki.0254-5861.2011-3341
February 15, 2022
triazole, Cd(II) complex, crystal structure, fluorescence property
ABSTRACT
With triazole-modified derivative as link, one new framework [Cd5 (μ5 -HL2-)2(μ4 -L3-)2(H2O)10]·2H2O(1, H3L = 2-(1,2,4-triazol-1-yl)benzene-1,3,5-tricarboxylic acid) has been hydrothermally synthesized and characterized by single-crystal X-ray diffraction, powder X-ray diffraction and elemental analysis. Complex 1 exhibits a 3D (3,4,6)-connected net cross-linked by binuclear [Cd2(COO)5]- cluster and mononuclear Cd(II) geometry via HL2-/L3- ligands. It crystallizes in triclinic system, space group P1- with a = 7.7411(11), b = 9.8813(15), c = 20.177(3) Å, α = 85.547(4)°, β = 80.603(4)°, γ = 67.976(3)°, V = 1411.3(4) Å3 , Z = 1, Mr = 1876.89 g/mol, Dc = 2.208 mg/m3 , μ = 1.97 mm-1, F(000) = 918, GOOF = 1.03, the final R = 0.0869 and wR = 0.1950 for 3127 observed reflections with I > 2σ(I). The solid photoluminescent behaviour of 1 has been further functionally investigated.
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LetterSynthesis, Crystal Structure and Fungicidal Activity of 3,4-Dichloro-5-(6-chloro-9-(4-fluorobenzyl)- 9H-purin-8-yl)isothiazoleWANG Wei-Bo, LIU Xiao-Yu, LI Zhi-Xinyi, GAO Wei, LV You, LI Kun, GLUKHAREVA Tatiana V.*, TANG Liang-Fu and FAN Zhi-Jin*
Chin. J. Struct. Chem. 2022, 41, 2202091-2202097 DOI: 10.14102/j.cnki.0254-5861.2011-3235
February 15, 2022
purine, synthesis, crystal structure, fungicidal activity
ABSTRACT
3,4-Dichloro-5-(6-chloro-9-(4-fluorobenzyl)-9H-purin-8-yl)isothiazole, a novel purine derivative, was synthesized by the cyclization of pyrimidine amine. Its structure was characterized by 1H NMR, 13C NMR, 19F NMR, H RMS and single-crystal X-ray diffraction. This compound 3 is crystallized from a mixed solvent of dichloromethane and n-hexane (1:2, v/v) for structural identification as monoclinic crystal system, space group P21/n with a = 11.66250(10), b = 8.21300(10), c = 17.77920(10) Å, V = 1676.34(3) Å3, Z = 4, Dc = 1.643 g/cm3, F(000) = 832.0 and μ = 6.301 mm-1. 22315 reflections were measured (8.43≤2θ≤158.10°), of which 3532 were unique (Rint = 0.0311) and used in all calculations. The final R = 0.0334 (I > 2σ(I)) and wR = 0.0842 (reflections). The title compound showed over 50% of growth inhibition against Botrytis cinereal, Cercospora arachidicola, Gibberella zeae, Rhizoctonia solani and Sclerotinia sclerotiorum at 50 mg/L, and its EC50 value against R. solani was 60.44 µmol/L, which was active at the same level as that of positive control diflumetorim with its EC50 value of 60.29 µmol/L and less active than YZK-C22 with its EC50 value of 12.32 µmol/L, respectively. Our studies discovered that the combination of bioactive substructures of isothiazole with purine could be an effective way to novel fungicide development. -
LetterSynthesis, Crystal Structure and Antifungal Activity of New Furan-1,3,4-oxadiazole Carboxamide DerivativesSUN Yue, YANG Zi-Hui and GU Wen*
Chin. J. Struct. Chem. 2022, 41, 2202098-2202104 DOI: 10.14102/j.cnki.0254-5861.2011-3232
February 15, 2022
furan-1,3,4-oxadiazole carboxamide, synthesis, crystal structure, antifungal activity
ABSTRACT
A series of novel furan-1,3,4-oxadiazole carboxamide derivatives (5a～5e) were designed, synthesized and characterized by spectroscopic methods including HR-MS, 1H- and 13C-NMR. The crystal structure of compound 5a was determined by single-crystal X-ray diffraction. The compound crystallizes in the triclinic system, space group P with a = 4.7261(5), b = 10.4672(11), c = 14.5886(13) Å, α = 106.081(4)°, β = 91.043(3)°, γ = 99.456(4)°, Z = 2, V = 682.48(12) Å3, Mr = 348.16, Dc = 1.694 Mg/m3, S = 1.008, m = 3.025 mm-1, F(000) = 348, the final R = 0.0775 and wR = 0.2080 for 2774 observed reflections (I > 2σ(I)). There are two kinds of hydrogen bonds (N(3)–H(3A)×××N(2) and C(8)–H(8A)×××O(3)) present in its crystal structure. The preliminary antifungal assay showed that compounds 5b and 5c exhibited significant antifungal activities against several plant pathogenic fungi. -
LetterSyntheses, Crystal Structures, Anticancer Activities and DNA-Binding Properties of the Dibutyltin Complexes Based on Benzoin Aroyl HydrazoneJIANG Wu-Jiu, TAN Yu-Jun, MAN Jia-Tai and TAN Yu-Xing*
Chin. J. Struct. Chem. 2022, 41, 2202105-2202113 DOI: 10.14102/j.cnki.0254-5861.2011-3246
February 15, 2022
dibutyltin, complex, synthesis, crystal structure, DNA
ABSTRACT
Dibutyltin benzoin benzoyl hydrazone complex I [C6H5(O)C=N-N=C(Ph)CH(Ph)O]2[(n-Bu)2Sn]2 and dibutyltin benzoin salicyl hydrazone complex II [2-(OH)-C6H4(O)C=N-N=C(Ph)CH(Ph)O]2[(n-Bu)2Sn]2 were synthesized and characterized by IR, 1H, 13C and 119Sn NMR spectra, HRMS, elemental analysis and thermal stability analysis, and the crystal structures were determined by X-ray diffraction. The crystal of complex I belongs to monoclinic system, space group P21/n with a = 11.1942(8), b = 10.4754(7), c = 23.6700(17) Å, b = 101.529(2)°, Z = 2, V = 2719.6(3) Å3, Dc = 1.371 Mg·m–3, m(MoKα) = 0.966 mm–1, F(000) = 1152, R = 0.0458 and wR = 0.1312. The crystal of complex II is of triclinic system, space group P with a = 9.9960(4), b = 11.2466(4), c = 14.0509(5) Å, α = 69.4190(10)°, b = 70.0600(10)°, γ = 81.8090(10)°, Z = 1, V = 1389.69(9) Å3, Dc = 1.380 Mg·m–3, m(MoKα) = 0.950 mm–1, F(000) = 592, R = 0.0284 and wR = 0.0690. In vitro antitumor activities of both complexes were evaluated by CCK8 method against three human cancer cell lines (MCF7, NCI-H460 and HepG2), and complex II exhibited better antitumor activity than I. The interaction between complexes and calf thymus DNA was studied by UV-vis, fluorescence spectroscopy and viscosity measurements. -
LetterSynthesis, Crystal Structure, Fungicidal Activities and Molecular Docking of Acyl Urea Derivatives Containing 2-Chloronicotine MotifSUN Guo-Xiang, WANG Qiao, MIN Li-Jing, HAN Liang and LIU Xing-Hai*
Chin. J. Struct. Chem. 2022, 41, 2202114-2202122 DOI: 10.14102/j.cnki.0254-5861.2011-3249
February 15, 2022
acyl urea compounds, crystal structure, synthesis, antifungal activity, docking
ABSTRACT
Eighteen new acyl urea derivatives containing 2-chloronicotine moiety were synthesized using 2-chloronicotinic acid as starting material via 4 steps conveniently. These 2-chloronicotine acyl urea structures were confirmed by 1H NMR, 13C NMR and HRMS. Compound 4r was further confirmed by X-ray diffraction. It crystallizes in the orthorhombic system, space group Pbca with a = 7.2960(3), b = 14.8546(6), c = 25.2840(11) Å, V = 2740.3(2) Å3, Z = 8, the final R = 0.0442 and wR = 0.1033 for 4028 observed reflections with I > 2σ(I). The antifungal activity results demonstrate that some of these compounds possessed good activity against B. cinerea, G. zeae, P. piricola, and P. Capsici at 50 ppm. Further molecular docking results indicated that the key group is urea bridge and pyridine ring. -
LetterMolecular Design and Property Prediction of High Density 4-Nitro-5-(5-nitro-1,2,4-triazol-3-yl)-2H-1,2,3-triazolate Derivatives as the Potential High Energy ExplosivesYANG Jing*, PANG Yu, LI Min-Xian, YANG Ge-Fei, JIA Jing-Xian, MENG Xiang-Jun, LIU Li-Hua, YANG Xiao-Chun and GAO Xiao-Zhen
Chin. J. Struct. Chem. 2022, 41, 2202123-2202131 DOI: 10.14102/j.cnki.0254-5861.2011-3256
February 15, 2022
4-nitro-5-(5-nitro-1,2,4-triazol-3-yl)-2H-1,2,3-triazolate, energetic materials, density functional theory, explosive
ABSTRACT
To search for potential energetic materials with large energy density and acceptable thermodyna- mics and kinetics stability, twelve derivatives of 4-nitro-5-(5-nitro-1,2,4-triazol-3-yl)-2H-1,2,3-triazolate (named A～L) are designed and analyzed by using density functional theory (DFT) calculations at the B3LYP/6-311G** level of theory. The molecular heats of formation (HOF), electronic structures, impact sensitivity (H50), oxygen balance (OB) and density (ρ) are investigated by isodesmic reaction method and physicochemical formulas. Furthermore, the detonation velocity (D) and detonation pressure (P) are calculated to study the detonation performance by Kamlet-Jacobs (K-J) equation. These results show that new molecule J (H50 = 36.9 cm, ρ = 1.90 g/cm3, Q = 1912.46 cal/g, P = 37.82 GPa, D = 9.22 km/s, OB = 0.00), compound A (H50 = 27.9 cm, ρ = 1.93 g/cm3, Q = 1612.93 cal/g, P = 38.90 GPa, D = 9.19 km/s) and compound H (H50 = 37.3 cm, ρ = 1.97 g/cm3, Q = 1505.06 cal/g, P = 37.20 GPa, D = 9.01 km/s) present promising effects that are far better RDX and HMX as the high energy density materials. Our calculations can provide useful information for the molecular synthesis of novel high energy density materials. -
LetterNovel 2,4-Diarylaminopyrimidine Derivatives Containing Pyridine Moiety: Design, Synthesis, Crystal Structure and Biological EvaluationLIU Ju, WU Shuang, WANG Huan, DU Si-Yuan, LI Zhen, SHEN Ji-Wei, CHEN Ye* and DING Shi*
Chin. J. Struct. Chem. 2022, 41, 2202132-2202140 DOI: 10.14102/j.cnki.0254-5861.2011-3283
February 15, 2022
pyrimidine, pyridine, synthesis, X-ray diffraction, antitumor activity
ABSTRACT
A series of 2,4-diarylaminopyrimidine derivatives containing pyridine structure were designed and synthesized. The crystal structures of compounds 5d and 5e were obtained from X-ray diffraction. The crystal structure of 5d (C25H20ClFN6O2) belongs to the monoclinic system, space group P21/c with a = 11.0500(10), b = 18.3045(17), c = 13.5646(9) Å and β = 122.806(5)°. 5e (C25H19ClF2N6O2) is of monoclinic system, space group P21/c with a = 10.9998(18), b = 18.517(3), c = 13.6355(16) Å and β = 123.315(9)°. The bioassay results showed all of the target compounds exhibited potential antiproliferative activities against MKN-45, HT-29, A549, K562 and GIST882 cell lines. Among them, compounds -
ArticleA New Borate-phosphate Compound CsNa2Lu2(BO3)(PO4)2: Crystal Structure and Tb3+ Doped LuminescenceSHI Jian-Chao, WANG Hao*, ZHANG Rui-Juan and ZHAO Dan*
Chin. J. Struct. Chem. 2022, 41, 2202141-2202147 DOI: 10.14102/j.cnki.0254-5861.2011-3284
February 15, 2022
borate-phosphate, crystal structure, photoluminescence, Tb3+
ABSTRACT
Composite borate-phosphate compounds have always attracted much attention for their structure diversity and interesting properties. In this work, a new borate-phosphate CsNa2Lu2(BO3)(PO4)2 (CNLBP) was found for the first time and its structure was characterized by single-crystal X-ray diffraction method. It crystallizes in orthorhombic system, space group Cmcm with a = 6.8750(5), b = 14.6919(1), c = 10.5581(7) Å, V = 1066.44(1) Å3, Z = 4, Mr = 777.58, Dc = 4.843 g/cm3, F(000) = 1368, μ(MoKα) = 22.20 mm-1, R(F2 > 2σ(F2)) = 0.0173 and wR(F2) = 0.0367. The structure of CNLBP features a chain framework of [Lu2(BO3)(PO4)2]∞ that delimits 1D tunnels filled by Na+ and Cs+ ions. Phosphors CNLBP:xTb (x = 0, 0.1, 0.2, 0.4, 0.6, 0.8, 1.0) were prepared, and it can emit bright green light under near-UV excitation due to the 5D4→7Fj (j = 6, 5, 4, 3) transition of Tb3+. Due to the large separation of Lu3+ ions in CNLBP structure lattice, the optimal concentration of Tb3+ is 80%, and concentration quenching occurs only for the full Tb3+ concentration. -
ArticleInfluence of Doped Ions on Persistent Luminescence Materials: a Review
ZHANG Liu-Wei, SHEN Rui-Chen, TAN Jie* and YUAN Quan*
Chin. J. Struct. Chem. 2022, 41, 2202148-2202158 DOI: 10.14102/j.cnki.0254-5861.2011-3237
February 15, 2022
persistent luminescence, doped ions, structure and optical performance
ABSTRACT
Persistent luminescence materials (PLMs) are potential luminescent materials which can remain emitting light after stopping the excitation. PLMs can avoid the autofluorescence of biological tissues, and play an important role in biosensing, targeted imaging and other fields. However, the applications of PLMs are often restricted by their weak persistent luminescence and short decay time after excitation. Doped ions will directly affect the luminescence centers and trap levels of PLMs, thereby leading to great differences in the optical performance of PLMs. Given this, the selection of doped ions to improve the optical performance of PLMs has become a fascinating research direction in recent years. At present, the published reviews mostly focus on the surface modifications and applications of PLMs. However, the influence of doped ions on the structure and optical performance of PLMs is seldom summarized. In this review, the influence of doped ions on the structure and optical performance of PLMs is introduced from three aspects: the type of doped ions, the number of types of doped ions, and the content of doped ions. Furthermore, we highlight recent achievements and mechanisms in the development of PLMs. Finally, we also propose and discuss the future opportunities and current challenges of ion-doped PLMs. -
ArticleSelf-organized TiO2 Nanotube Arrays with Controllable Geometric Parameters for Highly Efficient PEC Water SplittingWANG Tian-Ming, CHEN Yan-Xin*, TONG Mei-Hong, LIN Shi-Wei, ZHOU Jing-Wen, JIANG Xia and LU Can-Zhong*
Chin. J. Struct. Chem. 2022, 41, 2202159-2202167 DOI: 10.14102/j.cnki.0254-5861.2011-3280
February 15, 2022
photoelectrochemistry, water-splitting, TiO2 nanotube arrays, H2
ABSTRACT
In this report, a series of self-organized TiO2 nanotube arrays were prepared by anodization of titanium foil in mixed electrolytes composed of water, ethylene glycol, and NH4F. Their photoelectrochemical (PEC) performance as a photoanode was characterized by the PEC water-splitting hydrogen (H2) generation reaction. The internal relationship between the TiO2 nanotube arrays (TNTAs) morphology and their PEC performance was thoroughly investigated. Our results show that when the etching time is 10 hours, the length of the as-prepared TNTAs is about 20.78 μm and the measured photocurrent density is around 1.25 mA·cm-2 with applied bias voltage 0.6 V (vs. Ag/AgCl) under simulated sunlight irradiation, which is 976 times higher than that of the TiO2 substrate without nanotubes architecture (0.00128 mA×cm-2). More interestingly, the results of the IPCE measurement show that the band-gap of the as-prepared TNTAs is reduced from 3.20 to 2.83 eV. The corresponding optical response limit is also extended from 400 nm to TiO2 nanotube arrays is 510 nm, which indicates that the increasement of the TNTAs PEC performance benefits from the great improvement of its utilization of both the UV and visible light irradiation. -
ArticleOptimization of Al3+ Doping on the Microstructure and Electrochemical Performance of Spinel LiMn2O4XIE Tao-Xiong, REN Peng-Wen, YU Lin-Yu, LI Wei, DENG Hao-Jie and JIANG Jian-Bing*
Chin. J. Struct. Chem. 2022, 41, 22020168-22020175 DOI: 10.14102/j.cnki.0254-5861.2011-3260
February 15, 2022
micro-spherical Mn3O4, cyclic stability, Al3+doping, cathode materials
ABSTRACT
A series of spinel LiAlxMn2-xO4 (x ≤ 0.1) cathode materials was synthesized by controlled crystallization and solid state route with micro-spherical Mn3O4 as the precursor. X-ray diffraction (XRD) and scanning electron microscopy (SEM) were used to analyze the crystal structure of the synthetic material and the microscopic morphology of the particles. It was found that Al3+ doping did not change the spinel structure of the synthesized materials, and the particles had better crystallinity. In the charge and discharge test of the synthesized materials, we found that Al3+ doping would slightly reduce the discharge capacity, but it could effectively improve the cyclic stability of the material. The initial capacity of LiAl0.04Mn1.96O4 is 121.6 mAh/g. After 100 cycles at a rate of 1 C (1 C = 148 mA/g), the capacity can still reach 112.9 mAh/g, and the capacity retention rate is 96.4%. Electrochemical impedance spectroscopy (EIS) suggests that Al3+ doping can effectively enhance the diffusion capacity of lithium ions in the material.
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