Hydrothermal Synthesis, Crystal structure, DFT and Application of a Dinuclear Cadmium(II) Complex Based on NPHSNPAB

Zhen SONG, Jin-Long DONG, Ting-Ting ZHAO, Jian-Guo REN, Rui-Tao ZHU, Hao-Yang LI

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, M_r=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, D_c=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.

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Thermoelectric Properties of Ag-doped In₄Se_2.95 Polycrystalline Compounds

Peng-Fei LIU, Li-Ming WU, Ling CHEN, Yan-Chun CHEN

In₄Se₃-based materials are noticeable n-type thermoelectric materials because of lead-free and intrinsically low lattice thermal conductivity, but the In₄Se_3-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 In_4-xSe_2.95Ag_x 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 (x_m) is very low (x_m<0.03) and the experimental result indicates that the electrical transport behavior of In_4-xSe_2.95Ag_x compounds is not significantly optimized by Ag-dopant. Consequently, a maximum ZT of 0.92 at 723 K is obtained by In_3.98Se_2.95Ag_0.02 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.

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Synthesis, Crystal Structure and Antifungal Activity of 2-((2-Fluorobenzyl)thio)-5-(pyridin-4-yl)-1,3,4-oxadiazole

Jian-Quan WENG, Yan-Xia SHI, Cheng-Xia TAN, Zhi-Wen ZHAI, Guo-Xiang SUN, Zhao-Hui SUN, Bao-Ju LI, Xing-Hai LIU

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%.

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Synthesis, Structure and Antimicrobial Activity of 9,9-Dimethyl-9,10-dihydrospiro[benzo[a]-xanthene-12,3'-indoline]-2',11(8H)-dione

Xin WANG, Jie JIANG, Qiang LIN, Xiang-Hui WANG, Du-Lin KONG, Lu-Yong WU, Ming-Shu WU, Zai-Feng SHI

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)°, M_r=395.44, V=2030.3(3)Å³, Z=4, D_c=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.