The heterotrinuclear compound [PdCu2(tdt)(μ-dppm)2(MeCN)4](ClO4)2·2/3H2O 1 (tdt = 3,4-toluenedithiolate, dppm = bis(diphenylphosphino)methane) has been prepared and characterized by X-ray structural analysis. Compound 1 crystallizes in trigonal system, space group R3c with a = b = 34.4275(3), c = 32.6700(5) A, V= 335...
A novel complex [Ag(NIT3Py)3]·(ClO4)(H2O) has been synthesized and structurally characterized by X-ray diffraction method. It crystallizes in the rhombohedral system, space group R3^- with a = 15.8227(17), b = 15.8227(17), c = 31.445(3) A, γ= 120°, V= 6817.8(12) A, Dc=1.370 g/cm^3, Z = 6,μ = 0.566 mm^-1, Mr = 937.18,...
A novel coordination polymer of [Mg(1,4-BDOA)(CH3OH)2]n (1,4-BDOA2- = benzene-1,4-dioxyacetate dianion) has been synthesized and characterized by elemental analysis, IR and single-crystal X-ray diffraction. The crystal crystallizes in monoclinic system, space group P21/c, with a = 12.070(2), b = 7.7088(15), c = 7.333...
The title complex [Ni(TSSB)(phen)H2O]·C2H5OH.O.5H2O (C23H26N3NiO6.5S,TSSB = taurine salicylaldehyde Schiff base, phen = 1,10-phenanthroline) has been synthesized by the reaction of taurine salicylaldehyde Schiff base (TSSB), 1,10-phenanthroline and nickel acetate in water-ethanol, Its single-crystal structure was det...
Capillarin was isolated from Artemisia Ordosica Kraschen and characterized by IR, 1H-NMR, 13C-NMR, 1H-1HCOSY, HMQC, HMBC and EIMS, and its crystal structure was determined by single-crystal X-ray diffraction analysis with the following data: triclinic, space group P1, Z = 2, a = 7.226(6), b = 7.297(6), c = 11.042(8) ...
A novel manganiferous polymeric complex [(imid)2(ta)Mn0.5]n (imid = imidazole,ta = terephthalato) was synthesized by the hydrothermal reaction of MnO2, terephthalic acid,imidazole, and H2O. Structure analysis indicates that the compound crystallizes in the triclinic system, space group p1^-, with a = 8.1500(16), b = ...
A new compound 1,1＇-bis(3-pyridyl)-propylene(3,7-diformyl-N-ethylpheno- thiazinyl)ketone (C30H23N3O2S, Mr = 489.4) has been synthesized, and its crystal structure was determined by single-crystal X-ray diffraction method. The crystal is of orthorhombic, space group Ima2 with a = 27.491(5), b = 11.942(2), c = 7.389(2...
A two-dimensional solid of KSbMoO5 has been synthesized by hydrothermal methods and structurally characterized by X-ray crystallography. It crystallizes in the monoclinic system, space group P21/c with a = 9.2084(7), b = 11.3155(7), c = 5.6691(3) (A), β = 107.624(3)°, V = 562.98(6) (A)3, Z = 4, Mr = 336.79, Dc = 3.97...
In this paper, the configurations of Boro-Nitride-Carbon nanotubes with BNC2 composition were optimized by ROHF method. According to the density functional theory, the electronic structures of Boro-Nitride-Carbon nanotubes were calculated by DFT/ROB3LYP method. By analyzing the energy gap, density of electronic state...
The hydrolysis of 1,2-thiazetidine 1,1-dioxide has been studied by using ab initio and density functional theory at HF/6-31G*, MP2/6-31G* and B3LYP/6-31G* levels, showing there exist two potential theoretical products. One is N-ethyl amino-methyl sulfonate (P1) in which breaking of bond S-C is concerted, the other is...
The title compound E,E-1,4-bis[4＇-(N,N-di-n-butylamino)styryl]-2,5-dimen- thoxybenzene (abbreviated to DBMB) has been synthesized by the wittig reaction of [(2,5- dimethoxy-1,4-phenylene)]bis(methylene)]bistriphenylphosphonium dichloride with 4-(N,N-di-n- butylamino)benzaldehyde. Its crystal structure was determined...
The Cr doped into TiO2(110) surface has been studied systematically by using periodic DFT/B3LYP method with slab model. It is found that doping Cr into perfect TiO2 (110) surface can reduce the value of band-gap from 3.13 to 1.16 eV, and then photocatalysis reaction may be achieved in visual light area. The results a...
A new organic-inorganic hybrid coordinated polymer [Zn(C8H23N5)]2(Pb3I10) (C8H23N5 = tetraethylene pentamine) was synthesized by hydrothermal reaction. It crystallizes in triclinic, space group P with a = 9.781(2), b = 11.442(3), c = 11.565(3) (A), α = 99.075(8), β = 90.540(9), γ = 109.967(5)°, Zn2C16H46N10Pb3I10, Mr...
The structures of closo-hedral cluster (HAlNH)12 and endohedral complexes X@(HAlNH)12 (X = He, Ne, Ar, Kr) have been studied by using density functional theory (DFT) at the B3LYP/6-31G(d) level. The geometries, natural bond orbital (NBO), vibrational frequency, energetic parameters, magnetic shielding constants and n...
Standard mica was used to correct the X-ray powder diffraction instrument error and mathematic methods were employed to find the correction equation. By analyzing mullite sample and comparing the corrected and uncorrected analysis results we found the former is obviously more reasonable. So the conclusion is that the...
The title compound (C22H27NO3) was obtained by the reaction of 4-methylbenzal- dehyde, dimedone, ethyl acetoacetate and ammonium acetate in water in the presence of triethyl- benzylammonium chloride (TEBA). The crystal is of orthorhombic, space group Pbcn with a = 18.242(2), b = 15.651(1), c = 14.207(2) (A), V = 4056...
9-Pyridyl-1,8-dioxo-2,3,4,5,6,7-hexahydroxanthene 3 (C18H17NO3) was prepared by the reaction of 4-pyridinecarboxaldehyde and 1,3-cyclohexanedione using Nafion-H as catalyst. The crystal and molecular structures were studied. The crystal is of orthorhombic, space group Pbcn with a = 20.369(4), b = 14.528(2), c = 9.747...
The crystal structure of (4S)-5-(2-methoxy-2-oxoethylamino)-5-oxo-4-(3,4,5- trimethoxybenzamido) pentanoic acid 5 (C18H24N2O9, Mr = 412.39) has been determined by single- crystal X-ray diffraction analysis. The crystal belongs to monoclinic, space group P21/c with a = 27.665(9), b = 5.1444(16), c = 13.907(4) (A), β =...
A new compound formulated [Ag2(idc)](NO3)(H2O (H2idc = iminodiacetic acid) was synthesized under mild conditions and characterized by IR spectrum and single-crystal X-ray diffraction. The crystal crystallizes in the monoclinic system, space group of P21/n with a = 5.5029(2), b = 11.1316(5), c = 15.5319 (1) (A), β = 9...
Two new complexes, [W2Ag2S8(Ca(DMF)6]n 1 and [WAgS4(Na(DMF)3]n 2, have been synthesized and characterized. Single-crystal X-ray analyses show both 1 and 2 have {WAgS4}n anion linear chains, but 1 has a discrete [Ca(DMF)6]2+ cation while 2 is a linear chain. UV-Visible-Near-IR spectroscopy data show that the bandgaps ...
Many attempts have been made to control the regioselectivity for olefin poly- merization by varying the structures of ligands in catalysts. The regioselectivity of propylene polymerization was investigated by replacing a nitrogen atom in the Pd(II) diimine catalyst with an oxygen atom from density functional theory m...
The title compound 5,7-dimethoxy-(2,4-dichlorophenoxyacetylimino)-2H-l,2,4-thiadiazolo[2,3-α]pyrimidine has been synthesized. In order to investigate the relationship between the structure and herbicidal activity of the target compound, we report its crystal structure and herbicidal behavior in the present paper. Cry...
南开大学化学学科创建于1921年，1995年成立化学学院。化学学院设有3个系(化学系、材料化学系、化学生物学系)，4个研究所(元素有机化学研究所、高分子化学研究所、新能源材料化学研究所、催化科学与工程研究所)、2个研究中心(分析科学研究中心、理论与计算化学中心)，2个国家重点实验室(元素有机化学国家重点实验室、吸附分离功能高分子材料国...
福州大学化学化工学院是由已故全国政协副主席、中国科学院院士、福州大学名誉校长、著名化学家卢嘉锡教授于1960年亲自创建的化学化工系的基础上成立的。
青岛科技大学坐落在美丽的半岛城市——青岛。新校区依山傍海，景色秀丽，气候宜人，是工作和生活的好地方。
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