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The first issue is scheduled to be published in Dec. 2018.

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CCS Chemistry is the flagship general journal for the cutting edge and fundamental research in the areas of chemica research facing global audiences published by Chinese Chemical Society. We call for excellent papers cover but not limited to synthetic chemistry, catalysis & surface chemistry, chemical theory and mechanism, chemical metrology, materials & energy chemistry, environmental chemistry, chemical biology, chemical engineering and industrial chemistry. Professional arrangement ensures that all papers can be reviewed and published online quickly and efficiently (one or two weeks).

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Dr. Hao Linxiao,  haolinxiao@iccas.ac.cn;  +86-10-82449177-888

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Rational Design of Star-shaped Molecules with Benzene Core and Naphthalimide Derivatives End Groups as Organic Light-emitting Materials
Li-Ping ZHANG , Wan-Dong CHAI , Rui-Fa JIN
2016, 35(12): 1811-1818  doi: 10.14102/j.cnki.0254-5861.2011-1319
[Abstract](608) [FullText HTML] [PDF 0KB](0)
Abstract:
A series of star-shaped molecules with benzene core and naphthalimides derivatives end groups have been designed to explore their optical, electronic, and charge transport properties as charge transport and/or luminescent materials for organic light-emitting diodes (OLEDs). The frontier molecular orbitals (FMOs) analysis has turned out that the vertical electronic transitions of absorption and emission are characterized as intramolecular charge transfer (ICT). The calculated results show that the optical and electronic properties of star-shaped molecules are affected by the substituent groups in N-position of 1,8-naphthalimide ring. Our results suggest that star-shaped molecules with n-butyl (1), benzene (2), thiophene (3), thiophene S',S'-dioxide (4), benzo[c][1,2,5]thiadiazole (5), and 2,7a-dihydrobenzo[d]thiazole (6) fragments are expected to be promising candidates for luminescent and electron transport materials for OLEDs. This study should be helpful in further theoretical investigations on such kind of systems and also to the experimental study for charge transport and/or luminescent materials for OLEDs.
Theoretical Investigation for Two-state Reactivity of CO2 Hydrogenation Catalyzed by Ru in Gas Phase
Yong-Cheng WANG , Yi-Ming JIA , Wen-Xue WANG , Pan-Pan MA
2016, 35(12): 1819-1828  doi: 10.14102/j.cnki.0254-5861.2011-1119
[Abstract](700) [FullText HTML] [PDF 0KB](0)
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Gas-phase CO2 catalyzed activation hydrogenation by Ru atoms was studied with density functional theory. Based on the structure optimization of different potential energy surfaces, there are two crossing points between singlet and triplet potential energy surfaces and there is a crossing point between quintet and triplet potential energy surfaces in the whole catalytic cycle. Spin transition probabilities in the vicinity of the intersections have been calculated by the Landau-Zener model theory. There are three minimum energy crossing points (MECPs) with strong spin-orbital coupling effect and higher spin transition probability, and all spin inversion occurred in s orbital and different d orbitals of ruthenium, indicating this is a typical two-state reactivity (TSR) reaction. Finally, the lowest energy reaction path is ensured.
Electrochemical and Theoretical Studies of 1-Alkyl-2-substituted Benzimidazoles as Corrosion Inhibitors for Carbon Steel Surface in HCl Medium
Hong SHI , Bin XU , Hong-Jun ZHU
2016, 35(12): 1829-1839  doi: 10.14102/j.cnki.0254-5861.2011-1099
[Abstract](414) [FullText HTML] [PDF 0KB](0)
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The inhibition efficiencies of newly synthesized four 1-alkyl-2-substituted benzimidazole compounds (a~d) have been studied for the corrosion of carbon steel in 1.0 M HCl by using potentiodynamic polarization measurement. The four inhibitors act as mixed-type inhibitors, which mainly inhibit cathodes. The inhibition efficiency of these compounds enhanced when the concentration of the inhibitors increased. A theoretical study of the corrosion inhibition efficiency of these compounds was carried out by using the B3LYP level with the 6-31+G* basis set. Considering the solvent effect, the IEFPCM model was selected. Furthermore, the adsorption energies of the inhibitors with the iron (001) surface were studied by using molecular dynamic (MD) simulations. The theoretical results show that these inhibitors all exhibit several adsorption active-centers. Meanwhile, the MD simulations indicate that the adsorption occurs mostly through benzene ring and the lone pair electrons of the nitro atoms. These results demonstrated that the theoretical studies and MD simulations are reliable and promising methods for analyzing the inhibition efficiency of organic inhibitors.
Computer Simulation and Experimental Investigations of Phenobarbital Molecular Imprinting System
Jun-Bo LIU , Shan-Shan TANG , Zheng-Qiang DAI , Yan WANG , Qian GAO , Rui-Fa JIN
2016, 35(12): 1840-1848  doi: 10.14102/j.cnki.0254-5861.2011-1238
[Abstract](377) [FullText HTML] [PDF 0KB](0)
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The interaction process between the phenobarbital (PHN) and acrylamide (AM) was studied using the M062X/6-31G(d,p) method. The PHN and AM were used as the template and functional monomer, respectively. The molecular electrostatic potential (MEP) was simulated for predicting the reactive sites. The atoms in molecules theory helped to reveal the imprinting mechanism and optimize the molar ratios for PHN and AM. The molecular imprinted polymers (MIPs) containing PHN were synthesized through the precipitation polymerization. The diameter range of the obtained MIPs was from 150 to 390 nm. According to the computational results, MIPs with the molar ratio of PHN and AM equal to 1:6 showed high selective adsorption for PHN. The apparent maximum adsorption quantity (Qmax) of MIPs toward PHN was 7.9 mg/g, and the Qmax of nonimprinted polymer microspheres (NIPs) was 3.2 mg/g. Herein, the studies can provide theoretical and experimental references for the controllable fabrication of MIPs.
Synthesis, Structure and Antimicrobial Activity of 9,9-Dimethyl-9,10-dihydrospiro[benzo[a]-xanthene-12,3'-indoline]-2',11(8H)-dione
Du-Lin KONG , Jie JIANG , Lu-Yong WU , Xiang-Hui WANG , Zai-Feng SHI , Ming-Shu WU , Xin WANG , Qiang LIN
2016, 35(12): 1849-1854  doi: 10.14102/j.cnki.0254-5861.2011-1249
[Abstract](382) [FullText HTML] [PDF 0KB](0)
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One novel spiro-compound (C26H21NO3) has been synthesized and characterized by means of NMR spectroscopy, elemental analyses and X-ray diffraction. The single crystal belongs to the monoclinic system, space group P21/c with a=8.8039(7), b=24.123(2), c=10.0751(9)Å, β=108.403(3)°, Mr=395.44, V=2030.3(3)Å3, Z=4, Dc=1.294 g/cm3, F(000)=832.0, μ=0.085 mm-1, R=0.0801 and wR=0.2228. The title compound shows good activities against Micrococcus tetragenus, Bacillus cereus, Bacillus subtilis, Staphylococcus aureus, S. albus and Escherichia coli.
Synthesis, Crystal Structure and Antifungal Activity of 2-((2-Fluorobenzyl)thio)-5-(pyridin-4-yl)-1,3,4-oxadiazole
Guo-Xiang SUN , Yan-Xia SHI , Zhi-Wen ZHAI , Zhao-Hui SUN , Jian-Quan WENG , Cheng-Xia TAN , Xing-Hai LIU , Bao-Ju LI
2016, 35(12): 1855-1859  doi: 10.14102/j.cnki.0254-5861.2011-1352
[Abstract](411) [FullText HTML] [PDF 0KB](0)
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The title compound 2-((2-fluorobenzyl)thio)-5-(pyridin-4-yl)-1,3,4-oxadiazole (C14H10FN3OS) was synthesized, and its structure was confirmed by 1H NMR, MS, elemental analyses and X-ray diffraction. It crystallizes in the monoclinic system, space group P21/n with a=11.541(16), b=8.226(12), c=13.683(19)Å, β=94.872(17)°, V=1294(3)Å3, Z=4 and R=0.0648 for 2198 observed reflections with I>2σ(I). The preliminary biological test shows that the title compound has good activity against Pythium ultimum with inhibitory to be 100%.
Synthesis, Crystal Structure, and Optical Property of Zero-dimensional Quaternary Thioborate: Ba9B3GaS15
Jin-Qiu WANG , Peng-Fei LIU , Yan-Yan LI , Li-Ming WU
2016, 35(12): 1860-1867  doi: 10.14102/j.cnki.0254-5861.2011-1236
[Abstract](468) [FullText HTML] [PDF 0KB](0)
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A new zero-dimensional (0D) thioborate Ba9B3GaS15 has been discovered by conventional high-temperature solid-state reaction. The compound crystallizes in orthorhombic space group Pbca with a=8.4759(8), b=22.266(2), c=31.426(3)Å, V=5931(2)Å3, Z=8, Mr=1819.11, Dc=4.075 g/cm3, μ=13.684 mm-1, F(000)=6320, S=1.034, (Δρ)max=5.039, (Δρ)min=-5.409 e/Å3, the final R=0.0362 and wR=0.1053 for 19243 observed reflections with I>2σ(I). The structure is constructed by discrete [BS3]3- trigonal planes and isolated [GaS4]5- tetrahedra with Ba2+ and isolated S2- filled among them. The UV-Vis-near-IR spectrum reveals a wide band gap of 3.15 eV that agrees with the electronic structure calculation.
Thermoelectric Properties of Ag-doped In4Se2.95 Polycrystalline Compounds
Yan-Chun CHEN , Peng-Fei LIU , Ling CHEN , Li-Ming WU
2016, 35(12): 1868-1875  doi: 10.14102/j.cnki.0254-5861.2011-1224
[Abstract](376) [FullText HTML] [PDF 0KB](0)
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In4Se3-based materials are noticeable n-type thermoelectric materials because of lead-free and intrinsically low lattice thermal conductivity, but the In4Se3-δ crystals (with Se-deficiency, δ) suffer strong anisotropy and cleavage habit. Thus the researches on polycrystalline In4Se3-based materials are of great importance. Herein, we experimentally and theoretically investigated the thermoelectric properties of In4-xSe2.95Agx polycrystalline compounds. Ag occupying the intercalation or In4 site is energetically most favorable in light of the density functional theory calculation. The maximum solubility of Ag (xm) is very low (xm<0.03) and the experimental result indicates that the electrical transport behavior of In4-xSe2.95Agx compounds is not significantly optimized by Ag-dopant. Consequently, a maximum ZT of 0.92 at 723 K is obtained by In3.98Se2.95Ag0.02 compound that represents 15% enhancement over that of the un-doped one which benefits from the slightly enhanced power factor and the reduced total thermal conductivity.
Hydrothermal Synthesis, Crystal structure, DFT and Application of a Dinuclear Cadmium(II) Complex Based on NPHSNPAB
Jin-Long DONG , Zhen SONG , Rui-Tao ZHU , Ting-Ting ZHAO , Hao-Yang LI , Jian-Guo REN
2016, 35(12): 1876-1884  doi: 10.14102/j.cnki.0254-5861.2011-1164
[Abstract](336) [FullText HTML] [PDF 0KB](0)
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A new dinuclear cadmium(II) complex,[Cd(NPHSNPAB)(H2O)2(CH3CH2OH)]2 (1), was synthesized by the hydrothermal reaction of N-phenyl-2-[2-hydroxyl-3-sulfo-5-nitrophenylazo] butadiene-1,3 (NPHSNPAB) and Cd(NO3)2·4H2O, and characterized by elemental analysis, infrared, UV-visible, fluorescence, thermal behavior and single-crystal X-ray diffraction. For this complex:C36H42Cd2N8O22S2, Mr=1227.74, triclinic system, space group 1, a=7.555(9), b=12.006(14), c=13.943(16)Å, α=67.955(2), β=88.573(2), γ=77.550(2)°, V=1142.5(2)Å3, Z=2, Dc=1.784 g/cm3, λ=0.71073Å, F(000)=620, S=1.125, R=0.0460 and wR=0.1159 for 3949 observed reflections with I>2(I). X-ray diffraction analysis reveals that the central Cd(II) ion is bound by six oxygen atoms, forming a slightly distorted octahedral geometry. Density functional theory of complex 1 was studied. Noticeably, the application of 1 on metallic yarn got good effect.
Syntheses, Crystal Structures and Fluorescence Properties of Two Mononuclear Copper(II) Compounds
Yan-Guo CHEN , Qi-Ying WANG , Qiang TANG , Peng HONG , Chuan-Qun HU
2016, 35(12): 1885-1893  doi: 10.14102/j.cnki.0254-5861.2011-1142
[Abstract](352) [FullText HTML] [PDF 0KB](0)
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Two new compounds, 1 ([Cu(IDB)2]Cl2·2CH3CH2OH·2H2O (IDB=N,N-di(2-benzimidazolylmethyl)imine]) and 2 ([Cu(EDTB)]·2[C6H4(OH)COO]·6H2O (EDTB=N,N,N',N'-tetrakis-[(2-benzimidazolyl)methyl]-1,2-ethanediamine]), have been synthesized and their crystal structures were determined by single-crystal X-ray diffraction. Crystal 1 belongs to the triclinic system, space group P>1 with a=9.565(2), b=9.863(2), c=10.252(3)Å, α=81.915, β=88.330, γ=87.347°, V=956.28(40)Å3, Z=1, F(000)=427, Dc=1.419 g/cm3, Mr=817.27 and μ(Mo)=0.764 mm-1. The final R indices (I>2σ(I)):R=0.0505, wR=0.1417; R indices (all data):R=0.0591, wR=0.1525. Crystal 2 is of triclinic system, space group P>1 with a=11.487(3), b=13.396(4), c=17.977(5)Å, α=73.899(5), β=86.629(5), γ=65.018(4)°, V=2403.8(12)Å3, Z=2, F(000)=1072, Dc=1.417 g/cm3, Mr=1025.54, μ(Mo)=0.528 mm-1. The final R indices (I>2σ(I)):R=0.0769, wR=0.163 2; R indices (all data):R=0.0769, wR=0.1632. The two compounds exhibit mononuclear structures. The copper(II) atom of crystal 1 is six-coordinated by four nitrogen atoms of benzimidazole groups and two amine nitrogen atoms from the ligand IDB to adopt a distorted octahedral coordination geometry. The copper(II) atom of crystal 2 is six-coordinated by four nitrogen atoms of benzimidazole groups and two amine nitrogen atoms from the ligand EDTB to show a distorted octahedral coordination geometry. Particularly, the two compounds exhibit fluorescent properties at room temperature in ethanol.
Syntheses and Crystal Structures of Two New Complexes Generated from 2-((Pyridin-3-ylmethyl)thio)-5-(6-quinolinyl)-1,3,4-oxadiazole and AgI Salts
Xiang-Wen WU , Shi YIN , Jian-Ping MA
2016, 35(12): 1894-1901  doi: 10.14102/j.cnki.0254-5861.2011-1148
[Abstract](438) [FullText HTML] [PDF 0KB](0)
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Two new AgI-complexes have been synthesized based on the semi-rigid ligand 2-((pyridin-3-ylmethyl)thio)-5-(6-quinolinyl)-1,3,4-oxadiazole (L), obtained by the condensation reaction of 5-(6-quinolinyl)-1,3,4-oxadiazole-2-thiol and 3-chloromethyl pyridine hydrochloride. Crystallization of L with AgOTf and AgPF6 in a CH2Cl2/MeOH mixed solvent system at room temperature affords a novel supramolecular[Ag2L2(CF3SO3)2] (I) and a coordination polymer[AgL(PF6)]n (II), respectively. Two complexes were characterized by TGA, X-ray powder and single-crystal diffraction.
Catalytic Kinetic on the Thermal Decomposition of Ammonium Perchlorate with a New Energetic Complex Based on 3,5-Bis(3-pyridyl)-1H-1,2,4-triazole
Hui GAO , Bing LI , Xiao-Dong JIN , Shu-Xian BI , Xiao-Yan TIAN , Wan-Yi LIU
2016, 35(12): 1902-1911  doi: 10.14102/j.cnki.0254-5861.2011-1165
[Abstract](406) [FullText HTML] [PDF 0KB](0)
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A new energetic complex,[Co(3,3'-Hbpt)(Htm)]·H2O (1, 3,3'-Hbpt=3,5-bis(3-pyridyl)-1H-1,2,4-triazole and H3tm=trimesic acid), has been synthesized by hydrothermal reactions and characterized by single-crystal X-ray diffraction, elementary analysis, IR spectroscopy, thermogravimetric analysis and X-ray powder diffraction. Single-crystal X-ray diffraction indicates that the complex belongs to triclinic system, space group P1 with a=10.0911(1), b=10.2573(1), c=10.6393(1)Å, α=103.793(2), β=101.041(2), γ=107.918(3)°, V=974.9(2)Å3, Z=2, Dc=1.732 g·cm-3, μ=0.941 mm-1, Mr=508.31, F(000)=518, the final R=0.0523 and wR=0.0935 with I>2σ(I). In the title complex, Co(II) ions are connected by Htm2- anions generating 1D ladder-like chains which are linked by 3,3'-Hbpt to form 1D cages. In addition, the thermal decomposition of ammonium perchlorate (AP) with complex 1 was explored by differential scanning calorimetry (DSC). AP is completely decomposed in a shorter time in the presence of complex 1, and the decomposition heat of the mixture is 2.531 kJ·g-1, significantly higher than that of pure AP. By Kissinger's method, the ratio of Ea/ln(A) is 11.05 for the mixture, which indicates that complex 1 shows good catalytic activity toward the AP decomposition.
A Chain Cadmium(II) Coordination Polymer with Diacylhydrazide: Synthesis, Crystal Structure and Luminescent Property
Kai WANG , Xu-Ke HUANG , Li ZHU , Zi-Lu CHEN , Fu-Pei LIANG
2016, 35(12): 1912-1919  doi: 10.14102/j.cnki.0254-5861.2011-1230
[Abstract](350) [FullText HTML] [PDF 0KB](0)
Abstract:
A novel Cd(II) coordination polymer with diacylhydrazide ligand N,N'-bis(3-methoxysalicyl)-2,6-pyridinedicarbohydrazide (H6msphz),[Cd2(H2msphz)(Py)4]n (1, Py=pyridine) has been synthesized through solvothermal reaction and structurally characterized by single-crystal X-ray diffraction, IR, TGA and PXRD investigations. It crystallizes in triclinic system, space group P1, with a=11.0230(11), b=11.7264(15), c=17.3395(14)Å, α=70.520(9), β=84.806(7), γ=81.965(9)°, V=2089.9(4)Å3, Dc=1.638 g cm-3, μ=1.083 mm-1, F(000)=1032, Z=2 and S=1.040. In complex 1, the H2msphz4- ligand uses not only its coordinated pocket to catch one Cd(II) ion, but also its two terminal groups to chelate other two Cd(II) ions, leading to the formation of a chain structure. The adjacent chains are further assembled together by two kinds of π-π interactions between the Py rings, resulting in the finial double layered supramolecular structure. In addition, complex 1 is found to show photoluminescence in the solid state at room temperature, which can be ascribed to the intraligand ππ* transitions.
A Novel Three-dimensional Mn(II) Coordination Polymer Constructed from Biphenyl-3,3',5,5'-tetracarboxylic Acid and Water
Shao-Dong LI , Li-Ping LU , Feng SU
2016, 35(12): 1920-1928  doi: 10.14102/j.cnki.0254-5861.2011-1180
[Abstract](320) [FullText HTML] [PDF 0KB](0)
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The title Mn(II) coordination polymer, poly{[heptaaqua-(μ4-bi-phenyl-3,3',5,5'-tetracarboxylate)-bimanganese(II)] pentahydrate},[Mn2(bpta)(H2O)7]n·5nH2O (I), is crystallized from a mixture of biphenyl-3,3',5,5'-tetracarboxylic acid (H4bpta) and MnCl2·4H2O in waterethanol under room temperature. Its asymmetric unit consists of one and two halves of crystallographically independent Mn(II) cations, one fully deprotonated H4bpta ligand, seven coordinated water molecules and five solvent water as guest molecules. In I, each Mn(II) atom is octahedrally coordinated by six oxygen atoms from bpta4- anions and coordinated water molecules. In the Mn(II) cations, one half Mn(II) ion of them located at a 2-fold axis generating a trinuclear[Mn3(H2O)2(RCOO)2] linker by μ1,1-O(water) and μ1,3-O,O'(carboxylate) bridges and another half Mn(II) ion with an inversion is a mononuclear linker. These neighbouring trinuclear and mononuclear Mn(II) cations are linked together by biphenyl-3,3',5,5'-tetracarboxylates to form a three-dimensional framework with a (42.84) topology of a (4,4)-connected net, in which the positions of the trinuclear[Mn3(H2O)2(R-COO)2] linker as a 4-connector linking four bpta4- ligands in I reproduce an eagle-shaped arrangement. The polymeric structure exhibits a water channel with an accessible void of 797.1Å3, amounting to 15.7% of the total unit-cell volume. Each of the cavities in the network is occupied by solvent water molecules.
Synthesis and Characterization of a Water-stable Metal-organic Framework Based on Mixed Ligands
Lei ZHANG , Xiao-Yuan WU , Can-Zhong LU , Wen-Zhe CHEN
2016, 35(12): 1929-1935  doi: 10.14102/j.cnki.0254-5861.2011-1226
[Abstract](765) [FullText HTML] [PDF 0KB](0)
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A new water-stable metal-organic framework,[Cu2(bdc)2(tpt)3]·2H2O (1, H2bdc=terephthalic acid, tpt=2,4,6-tri(4-pyridinyl)-1,3,5-triazine), has been synthesized and characterized by elemental analysis, infrared (IR) spectrum, thermogravimetric analysis (TGA), powder X-ray diffraction (PXRD) and single-crystal X-ray diffraction. Compund 1 crystalizes in monoclinic, space group C2/c with a=30.147(5), b=11.0548(17), c=20.867(4)Å, β=115.035(2)°, C70H48Cu2N18O10, Mr=1428.34, V=6301.0(18)Å3, Z=8, Dc=1.506 g/cm3, μ=0.754 mm-1, F(000)=2928, GOOF=1.058, λ(Mo)=0.71073Å, the final R=0.0387 and wR=0.1091 for 6230 observed reflections with I>2σ(I). In compound 1, the half metallacycles[Cu2(tpt)3] are linked by the bdc2- ligands to form a 1D bent ladder-like chain featured with a nano-sized channel, and these chains link each other via intermolecular hydrogen bonds and π-π stacking interactions to form a 3D supramolecular architecture with the voids filled with free water molecules. In addition, the water stability of 1 was investigated by PXRD patterns, which indicate that compound 1 keeps its structural integrity in boiling water for at least three days.
A (3,4)-Connected 3D Heteronuclear Framework with Three Kinds of Discrete Cadmium(II) Ions: Synthesis, Crystal Structure and Luminescence Property
Rong-Fang LI , Xin-Fang LIU , Yu-Fang WANG , Xun FENG , Lu-Fang MA
2016, 35(12): 1936-1943  doi: 10.14102/j.cnki.0254-5861.2011-1225
[Abstract](311) [FullText HTML] [PDF 0KB](0)
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A novel 3D hetero-nuclear framework, namely[K2Cd5(Hbptc)4(H2O)12·12H2O]n (1, H4bptc=biphenyl-2,3,3',5'-tetracarboxylic acid), was obtained by hydrothermal reaction. X-ray singlecrystal structure analysis reveals that polymer 1 crystallizes in orthorhombic, space group Pbcn with a=26.6152(13), b=11.7449(5), c=29.5923(14)Å, V=9250.3(7)Å3, C64H76Cd5K2O56, Mr=2381.44, Dc=1.710 g/cm3, μ(Mo)=1.323 mm-1, F(000)=4744, Z=4, the final R=0.0668 and wR=0.1135 for 10613 observed reflections (I>2σ(I)). Polymer 1 displays a 3D network that is built on the unprecedented heterobimetallic[Cd3Cd2K] molecular building block with a (3, 4)-connected (6·8·8)2(6·6·82·82·126·126) topology which represents a rare 2-fold interpenetrating 3D framework topology network. The luminescence analyses reveal that polymer 1 shows obvious emission at room temperature in the solid state. In addition, it was also characterized by elemental, IR spectra and TG analyses.
Syntheses, Crystal Structures and Luminescent Properties of Two New Zinc(II) Complexes Based on Bifunctional Ligand
Ying-Xiang YE , Jian-Hong ZHENG , Yan-Ting ZENG , Yan-Li LIN , Liu-Qin ZHANG , Li-Hua WANG , Zhang-Jing ZHANG , Sheng-Chang XIANG
2016, 35(12): 1944-1952  doi: 10.14102/j.cnki.0254-5861.2011-1217
[Abstract](327) [FullText HTML] [PDF 0KB](0)
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By using solvothermal method, two novel coordination polymers based on 4-(4-carboxyphen-yl)-1,2,4-triazole (Hcpt) and Zn(II) cations,[Zn(cpt)(OH)]n·nH2O (FJU-32) and[Zn(cpt)(atrz)]n (FJU-33) (Hatrz=3-amino-1,2,4-triazolate), were synthesized and characterized by single-crystal X-ray diffraction analyses, elemental analyses, FT-IR and powder X-ray diffraction. FJU-32 crystallizes in monoclinic, space group P21/c with a=3.7441(3), b=23.0384(19), c=11.8562(10)Å, β=99.069(8)°, V=1009.91(15)Å3, Dc=1.898 g/cm3, C9H9N3O4Zn, Mr=288.57, F(000)=916, μ(Mo)=2.439 mm-1, Z=4, R=0.0600 and wR=0.1306 for 2412 observed reflections (I>2σ(I)), and R=0.0704 and wR=0.1349 for all data. FJU-33 crystallizes in monoclinic space group P21/c with a=12.7483(5), b=9.9922(3), c=9.8403(3)Å, β=100.756(4)°, V=1231.47(7)Å3, Dc=1.816 g/cm3, C11H9N7O2Zn, Mr=336.62, F(000)=680, μ(CuKα)=2.957 mm-1, Z=4, R=0.0478 and wR=0.1184 for 2466 observed reflections (I>2σ(I)), and R=0.0687 and wR=0.1309 for all data. In FJU-32, Zn(II) is coordinated to three μ3-OH groups forming an unprecedented 1D zigzag-like double chain, and the 1D double chains are connected to four neighbouring double chains by the cpt ligands to form an extended 3D porous coordination polymer. In FJU-33, the adjacent[Zn(atrz)] 2D layers are further connected by the cpt ligands via Zn-O coordinated bonds and neighboring interlayer hydrogen-bonding interactions to give rise to an overall 3D pillared layer structure. The neutron triazole group of the cpt ligand has weaker coordination ability than the triazolate anion of atrz ligand. Furthermore, FJU-32 and FJU-33 display high thermal stability up to 300℃, and the solid state fluorescence reveals that two new complexes are potential optical materials.
Syntheses, Structures and Properties for ZnII Coordination Polymers Based on a Functional 4'-(3-Pyridyl)-3,2': 6',3"-terpyridine Ligand
Yue CHENG , Xiao-Fang WANG , Bei LV , Huai-Ming HU
2016, 35(12): 1953-1959  doi: 10.14102/j.cnki.0254-5861.2011-1215
[Abstract](307) [FullText HTML] [PDF 0KB](0)
Abstract:
Two new ZnII coordination polymers, namely,[ZnL(o-bdc)]n (1) and [ZnL(m-bdc)]n·nH2O (2) (L=4'-(3-pyridyl)-3,2':6',3"-terpyridine, H2(o-bdc)=benzene-1,2-dicarboxylic acid, H2(m-bdc)=benzene-1,3-dicarboxylic acid), were synthesized by hydrothermal methods. The crystal structures have been determined by single-crystal X-ray diffraction. Compound 1 crystallizes in monoclinic C2/c space group, with a=28.016(2), b=11.3815(11), c=19.8071(17)Å, β=133.961(2)°, V=4546.2(7)Å3, Z=8, Mr=539.83, Dc=1.577 Mg/m3, μ=1.127 mm-1, F(000)=2208, the final R=0.0426 and wR=0.0986 for 2875 observed reflections with I>2σ(I) and displays a 1D coordination chain. While compound 2 crystallizes in monoclinic C2/c space group, with a=15.6003(14), b=11.9152(11), c=26.633(3)Å, β=94.320(2)°, V=4936.5(8)Å3, Z=4, Mr=1115.67, Dc=1.496 Mg/m3, μ=1.043 mm-1, F(000)=2272, the final R=0.0499 and wR=0.1342 for 2659 observed reflections with I>2σ(I) and shows a classical 3D cds topological network with point symbol of {65.8}. Furthermore, thermal stability and luminescent properties of 1 and 2 have also been investigated.
A New 3-Fold Interpenetrating 3D Zn(II) Metal-organic Framework: Synthesis, Structure and Luminescent Property
Shao-Bin MIAO , Zhao-Hao LI , Chun-Yin XU , Bao-Ming JI
2016, 35(12): 1960-1966  doi: 10.14102/j.cnki.0254-5861.2011-1209
[Abstract](301) [FullText HTML] [PDF 0KB](0)
Abstract:
A new Zn(II) coordination polymer, namely {[Zn1.5(1,3,5-btc3-)(dtb)(H2O)](H2O)2}n (1) (1,3,5-H3btc=1,3,5-benzenetricarboxylic acid, dtb=1,3-di-(1,2,4-triazole-4-yl)benzene), has been hydrothermally synthesized and structurally characterized. X-ray single-crystal diffraction determination reveals that 1 crystallizes in the monoclinic C2/c space group with a=33.811(12), b=8.406(2), c=17.296(4)Å, β=120.593(2)°, V=4232(2)Å3, Z=4, Mr=1142.88, Dc=1.794 Mg/m3, μ=1.783 mm-1, F(000)=2320, the final R=0.0338 and wR=0.0827 for 3043 observed reflections with I>2σ(I). Compound 1 exhibits 1D Zn(II)-carboxylate chains, which are connected into a 3D porous framework with large channels by dtb, and then three identical 3D networks are interpenetrated with each other. In addition, the luminescence property of the complex has also been investigated.
Hydrothermal Synthesis, Crystal Structure and Properties of a 1D Chain Copper(II) Polymer with 3-(2-Pyridiyl)-1H-1,2,4-triazole(Hpt)
Xiong-Wen TAN , Chang-Hong LI , Zhi-Hui CHEN , Heng-Feng LI , Wei LI
2016, 35(12): 1967-1971  doi: 10.14102/j.cnki.0254-5861.2011-1407
[Abstract](271) [FullText HTML] [PDF 0KB](0)
Abstract:
A new 1D copper(II) polymer[Cu(Hpt)(3,5-DMBA)]n has been hydrothermally synthesized with copper acetate, 3-(pyridin-2-yl)-1,2,4-triazole(Hpt) and 3,5-dimethylbenzoic acid (3,5-DMBA). It crystallizes in triclinic space group P1, with a=8.1974(6), b=8.3280(6), c=12.5021(9)Å, α=84.3320(10), β=71.8870(10), γ=65.4560(10)°, V=737.44(9)Å3, Dc=1.612 g/cm3, Z=2, F(000)=366, GOOF=1.035, R=0.0298 and wR=0.0855. The crystal structure is a one-dimensional (1-D) chain in which the Cu(II) is five-coordinated with square pyramidal geometry. The crystal structure shows that the whole molecule consists of two copper ions bridged by two μ2-η1:η0-3,5-dimethylbenzoic acid anions and two 3-(pyridin-2-yl)-1,2,4-triazole molecules. The coordination environment of Cu(II) ion is CuO2N3. The luminescence and thermal properties of the complex were investigated.
Five-heterocyclic-biphosphinesubstituted Fe-only Hydrogenase Mimic: Synthesis, Characterization and Properties
Qing WANG , Cheng-Bing MA , Hui CHEN , De-Guang HUANG , Chang-Neng CHEN
2016, 35(12): 1972-1979  doi: 10.14102/j.cnki.0254-5861.2011-1211
[Abstract](277) [FullText HTML] [PDF 0KB](0)
Abstract:
A new five-heterocyclic-biphosphine-substituted Fe-only hydrogenase mimic,[(μ-pdt)Fe2(CO)5]2(PTP) (1), has been synthesized at room temperature. 1·H2O crystallizes in triclinic system, space group P1, with a=11.5897(4), b=13.6156(4), c=18.0333(6)Å, α=76.306(3), β=72.742(3), γ=68.939(3)°, V=2508.84(14)Å3, Dc=1.570 g/cm3, Z=2, Mr=1186.37, F(000)=1204, the final R=0.0748, and wR=0.2012. In the tetranuclear complex 1·H2O, each[2Fe2S] butterfly unit is attached to one P atom of the diphosphine bridge and exhibits a square-pyramidal geometry. Complex 1 was characterized by elemental analysis, IR spectra, UV-vis absorption spectra, 1H-NMR and 31P-NMR. The cyclic voltammetry behavior of compound 1 was investigated as well.
Synthesis, Crystal Structure and Photoluminescent Property of a Novel Dy3+ Coordination Compound Containing Rare (H2O)22 Clusters
Yan-Zhu YE , Xin-Jian WU , Xian-Jin ZHANG , A-Lian WANG
2016, 35(12): 1980-1986  doi: 10.14102/j.cnki.0254-5861.2011-1418
[Abstract](301) [FullText HTML] [PDF 0KB](0)
Abstract:
A novel Dy3+ coordination compound, (H2pipz)(H3O)[Dy(pydc)3]·11H2O (1, pipz=piperazine and H2pydc=pyridine-2,6-dicarboxylic acid), has been hydrothermally synthesized and characterized by X-ray single-crystal diffraction, elemental analysis. It is interesting that the packing structure of compound 1 contains 22-core water clusters. Compound 1 is extended into a threedimensional supramolecular structure via O…H…O hydrogen bonding interactions. Furthermore, the luminescent property of compound 1 was also investigated.
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