A thermal molecular migration in the solid-state - structures of isomeric 5-amino-4-(2,6-dichlorophenyl)-1-(2-nitrophenyl)-1h-1,2,3-triazole (yellow form i) and 4-(2,6-dichlorophenyl)-5-(2-nitroanilino)-2h-1,2,3-triazole (red form-ii), c14h9cl2n5o2

Yellow form (I): Mr= 350.09, monoclinic, P2Jn, Z--4, a=9.525(1), b=14.762(1), c= 11.268(1),/t, fl= 107.82 (1) o , V= 1508.3 A 3 , Din(flotation in aqueous KI)= 1.539 (2), D x= 1.541 (2) g cm -3, #(Cu Ka, 2 = 1.5418 A) = 40.58 cm -~, F(000) = 712, T= 293 K, R = 8.8% for 2054 significant refections. Red form (II): Mr= 350.09, triclinic, Pi, Z=2, a=9.796(2), b= 10.750 (2), c= 7.421 (1)A, a= 95.29 (2), fl= 0108-2701/84/111901-05501.50 70.18 (1), y = 92-.76 (2) °, V= 731.9 A 3, Din(flotation in KI) = 1.585 (3), D x = 1.588 (3) g cm -3, ~t(Cu Ka, 2 = 1.5418/~) = 40.58 cm -1, F(000) = 356, T=293 K, R = 5.8% for 1866 significant reflections. There are no unusual bond distances or angles. The triazole and two phenyl rings are planar. On the basis of packing considerations the possibility of intermolecular interactions playing a role in the reactivity of the starting material is ruled out.

1-[5-Acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]eth anone monohydrate

The 1,4-dihydropyridine ring in the title hydrate, C17H18BrNO2 center dot H2O, has a flattened-boat conformation, and the benzene ring is occupies a position orthogonal to this [dihedral angle: 82.19 (16)degrees]. In the crystal packing, supramolecular arrays mediated by N-H center dot center dot center dot O-water and O-water-H center dot center dot center dot O-carbonyl hydrogen bonding are formed in the bc plane. A highly disordered solvent molecule is present within a molecular cavity defined by the organic and water molecules. Its contribution to the electron density was removed from the observed data in the final cycles of refinement and the formula, molecular weight and density are given without taking into account the contribution of the solvent molecule.

Purification and characterization of endo-1,4-β-xylanase from Paecilomyces varioti Bainier

An endo-xylanase (1,4-β-d-xylanxylanohydrolase EC 3.2.1.8) was isolated from the culture filtrate of Paecilomyces varioti Bainier. The enzyme was purified 3.2 fold with a 60% yield by gel filtration and ion exchange chromatography. The purified enzyme had a molecular weight of 25,000 with a sedimentation coefficient of 2.2 S. The isoelectric point of the enzyme was 3.9. The enzyme was obtained in crystalline form. The optimum pH range was 5.5–7.0 and the temperature, 65°C. The Michaelis constant was 2.5 mg larchwood xylan/ml. The enzyme was found to degrade xylan by an endo mechanism producing arabinose, xylobiose, xylo- and arabinosylxylo-oligosaccharides, during the initial stages of hydrolysis. On prolonged incubation, xylotriose, arabinosylxylotriose and xylobiose were the major products with traces of xylotetraose, xylose and arabinose.

Synthesis, Crystal Structure, and Magnetic Properties of a Ferromagnetically Coupled Angular Trinuclear Copper(11) Complex [Cu3(02CMe)4(bpy)s(HzO)](PF)62

The synthesis, X-ray crystal structure, and magnetic properties of an angular trinuclear copper(II) complex [Cu3(O2CMC)4(bpy)3(H2O)](PF6)2 (1), obtained from a reaction of Cu2(O2CMe)4(H2O)2 With 2,2'-bipyridine (bpy) and NH4PF6 in ethanol, are reported. Complex 1 crystallizes in triclinic space group P1BAR with a = 11.529(1) angstrom, b = 12.121(2) angstrom, c = 17.153(2) angstrom, alpha = 82.01(1)-degrees, beta = 79.42(1)-degrees, gamma = 89.62(1)-degrees, and Z = 2. A total of 6928 data with I > 2.5sigma(I) were refined to R = 0.0441 and R(w) = 0.0557. The structure consists of a trinuclear core bridged by four acetate ligands showing different bonding modes. The coordination geometry at each copper is distorted square-pyramidal with a CuN2O2...O chromophore. The Cu...Cu distances are 3.198(1) angstrom, 4.568(1) angstrom, and 6.277(1) angstrom. There are two monoatomic acetate bridges showing Cu-O-Cu angles of 93.1(1) and 97.5(1)-degrees. Magnetic studies in the temperature range 39-297 K show the presence of a strong ferromagnetically coupled dicopper(II) unit (2J = +158 cm-1) and an essentially isolated copper(II) center (2J' = -0.4 cm-1) in 1. The EPR spectra display an axial spectrum giving g(parallel-to) = 2.28 (A(parallel-to) = 160 X 10(-4) cm-1) and g(perpendicular-to) = 2.06 (A(perpendicular-to) = 12 X 10(-4) cm-1) for the normal copper and two intense isotropic signals with g values 2.70 and 1.74 for the strongly coupled copper pair. The structural features of 1 compare well with the first generation models for ascorbate oxidase.

Theory of coexisting charge and spin-density waves in (TMTTF)(2)Br, (TMTSF)(2)PF6, and alpha-(BEDT-TTF)(2)MHg(SCN)(4)

Recent experiments indicate that the spin-density waves (SDWs) in (TMTTF)(2)Br, (TMTSF)(2)PF6, and alpha-(BEDT-TTF)(2)MHg(SCN)(4) are highly unconventional and coexist with charge-density waves (CDWs). We present a microscopic theory of this unusual CDW-SDW coexistence. A complete understanding requires the explicit inclusion of strong Coulomb interactions, lattice discreteness, the anisotropic two-dimensional nature of the lattice, and the correct hand filling within the starting Hamiltonian. [S0031-9007(99)08498-7].

Synthesis and an Evaluation of Molecular Conformation and Crystal Packing in Two Substituted 4-Phenylquinolines

The title compounds, namely Methyl 2-methyl-4 -phenylquinoline-3-carboxylate (I), C18H15NO2, and (2E)-3-(3,4-dimethoxyphenyl)-1-(2-methyl-4 -phenylquinolin-3-yl)prop-2-en-1-one (II), C27H23NO3, comprising of the phenyl ring, exhibit differences in conformational behaviour with respect to the plane of the quinoline fragment. (I) contains the methyl ester moiety whereas (II) contains the chalcone fragment, consisting of a double bond and phenyl group containing dimethoxy groups as substituents. The dihedral angles between the phenyl group and the quinoline ring is 82.77 (7)A degrees in (I), and 79.02 (8)A degrees in (II) respectively. It is the weak C-H center dot center dot center dot O=C H-bond and C-H center dot center dot center dot pi interactions which dictate packing of molecules in (I). In (II), it is C-H center dot center dot center dot N and C-H center dot center dot center dot pi, involving the dimethoxy ring, which controls packing of molecules in the crystal lattice. In addition, pi center dot center dot center dot pi aromatic stacking interactions involving the quinoline fragment is present in all the molecules. The title compounds, namely methyl-2-methyl-4 -phenylquinoline-3-carboxylate (I), C18H15NO2, and (2E)-3-(3,4-dimethoxyphenyl)-1-(2-methyl-4 -phenylquinolin-3-yl)prop-2-en-1-one (II), C27H23NO3, comprising of the phenyl ring, exhibit differences in conformational behaviour with respect to the plane of the quinoline fragment. (I) contains the methyl ester moiety whereas (III) contains the chalcone fragment, consisting of a double bond and phenyl group containing dimethoxy groups as substituents. The dihedral angles between the phenyl group and the quinoline ring is 82.77 (7)A degrees in (I), and 79.02 (8)A degrees in (II) respectively. It is the weak C-H center dot center dot center dot O=C H-bond and C-H center dot center dot center dot pi interactions which dictate packing of molecules in (I). In (II), it is C-H center dot center dot center dot N and C-H center dot center dot center dot pi, involving the dimethoxy ring, which controls packing of molecules in the crystal lattice. In addition, pi center dot center dot center dot pi aromatic stacking interactions involving the quinoline fragment is present in all the molecules.

Spectral characterizations and photophysical properties of one-step synthesized blue fluorescent 4 `-aryl substituted 2,2 `:6 `,2 `'-terpyridine for OLEDs application

We have synthesized a series of 4'-aryl substituted 2,2':6',2 `'-terpyridine (terpy) derivatives, namely 4'-(4-methylphenyl)-2,2':6',2 `'-terpyridine (C-1), 4'-(2-furyl)-2,2':6'2 `'-terpyridine (C-2), and 4'-(3,4,5-trimethoxyphenyl)-2,2':6',2 `'-terpyridine (C-3). The synthesized terpy compounds were characterized by elemental analyses, FTIR, NMR (H-1 and C-13), and ESI-Mass spectrometry. Photophysical, electrochemical and thermal properties of terpy compounds were systematically studied. Maximum excitation band was observed between 240 and 330 nm using UV-visible spectra, and maximum emission peaks from PL spectra were observed at 385, 405 and 440 nm for C-1, C-2 and C-3 respectively. Fluorescence lifetime (tau) of the fluorophores was found to be 035 and 1.55 ns at the excitation wavelength of 406 nm for C-1 and C-2 respectively, and tau value for C-3 was found to be 0.29 ns at the excitation wavelength of 468 nm. We noticed that the calculated values of HOMO energy levels were increased from 5.96 (C-1) to 6.08 (C-3) eV, which confirms that C-3 derivative is more electrons donating in nature. The calculated electrochemical band gaps were 2.95, 2.82 and 3.02 eV for C-1, C-2 and C-3 respectively. These blue fluorescent emitter derivatives can be used as an electron transport and electroluminescent material to design the blue fluorescent organic light emitting diode (OLED) applications. (C) 2015 Elsevier B.V: All rights reserved.

Utilización de "microorganismos efectivos" en el manejo de insectos-plagas del cultivo del tomate (Lycopersicum esculentum Mill) variedad UC-82 en el Valle de Sébaco, Matagalpa

El trabajo se realizó de Octubre de 1996 a Marzo de 1997, en la Estación Experimental "Raúl González" del valle de Sébaco, Matagalpa. Se evaluó la utilización de "Microorganismos Efectivos" en el manejo de insectos-plagas y enfermedades en el cultivo del tomate (Lycopersicum esculentum Mili), variedad UC-82. Los tratamientos utilizados fueron: Tratamiento 1, Productos Químicos; Tratamiento 2, Neem (Azadirachta indica); Tratamiento 3, EM-5B (extracto de hierbas y microorganismos); Tratamiento 4, EM-5 (microorganismos); Tratamiento 5, Testigo absoluto (sin ningún tipo de aplicación). En la etapa de semillero los tratamientos EM-5 y EM-5B mostraron un efecto reductor sobre las poblaciones de mosca blanca (Bemisia tabaci Genn). Después del trasplante la mayor densidad de mosca blanca se observó en el tratamiento a base de productos químicos. El mayor porcentaje de poblaciones de Lyriomiza spp. lo obtuvieron los tratamientos químicos y EM-5. En cuanto al porcentaje de población de Diabrotica spp. no se presentaron diferencias significativas a lo largo del experimento. Referente al daño causado por Heliothis spp. se observó a los 77 DDT (días después del trasplante), los tratamientos en los que menos daños se presentaron fueron neem y químico. Sin embargo estos mismos tratamientos mostraron mayor incidencia de virosis a los 42 DDT, asi mismo no se observó diferencias estadísticas. La mayor altura la presentó el tratamiento EM-5B y el mayor número de hijos lo obtuvo el tratamiento químico y EM-5. También se presentaron resultados positivos entre los caracteres grosor del mesocarpio y diámetro polar y ecuatorial obteniendo los mejores resultados EM- 5 y EM-5B. En cuanto al rendimiento comercial de producción el tratamiento que dio valores más aceptables fue el de Neem con 26,974 Kg/Ha de frutos comercializables con rendimiento total 27,979 Kg/Ha; haciendo la salvedad que este tratamiento fue fertilizado con el biofertilizante EM-Bokashi

Dinámica de malezas en los cultivos de frijol (Phaseolus vulgaris L.) var. Rev. 82 y habichuela (Phaseolus vulgaris L.) var. Harvester

El ensayo fue realizado en la época de postrera de 1987 en la estación experimental Raúl González del valle de Sébaco, situada a 457 m.s.n.m con latitud 12º 54 norte y una longitud de 86º 11 oeste. Los factores estudiado fueron A (cultivo); a1-frijol. A2 Habichuela. El factor (control); b1 Alachlor 1t/Ha en pre –emergencia, b2- Control con azadón en V3/V4 y b3-limpias a los 23 y 50 días después de la siembre. El frijol se sembró a 0.4m entre hilera dejando 20 semillas por medio lineal y la habichuela a 0.6 m entre hilera dejando 20 semillas por medio lineal y la habichuela a 0.6 m ente hilera y 0.1 m entre planta. La siembra se hizo el 1 de Agosto, antes de la siembra se aplicó 158 Kg / ha de la fórmula 10-30-110 ambos cultivos: el ensayo se estableció en un diseño de parcelas divididas con 4 réplicas con el objetivo de determinar la influencia de diferentes métodos de control sobre la abundancia, dominancia y dinámica de malezas; determinar la influencia de Phaseolus vulgaris L. sobre el comportamiento de las malezas. Los resultados fueron: al momento de la cosecha, el control mecánico en V3/v4 presento mayor abundancia y peso seco de malezas en frijol y habichuelas; con Alachor 1 1t/ha en pre emergencia se encontró menor abundancia en ambos cultivos. Al realizar limpias a los 23 y 50 días después de la siembra se encontró menor peso seco de malezas en el cultivo de frijol: las especies más abundantes fueron las más dominantes estos son Cyperun rotundus L. echinochloa oolonum, Digitaría sanhuinalis, Phyllancthus amarus y boerhavia erecta, en el cultivo de frijol , mientras que en habichuela las anteriores fueron las más abundantes y dominantes a excepción de Boerhavia erecta, que logro sustituirla kallstroemia máxima bajo el efecto de mayor población de phaseolus vulgaris se disminuyó la abundancia, dominancia y diversidad de especies de malezas. El cultivo de habichuela presento un 73% más de abundancia y un 57% más de dominancia de malezas que el cultivo de frijol establecido en mayor población.

Obtenção de um limite para a largura do bóson de Higgs no experimento CMS via H→ ZZ → (4e, 4, 2e2)

Apresenta-se neste trabalho um estudo sobre a largura de decaimento total do bóson de Higgs através do canal H→ ZZ → (4e, 4, 2e2). Segundo o Modelo Padrão da Física de Partículas Elementares, um bóson de Higgs com massa de 126 GeV deve ter uma largura de decaimento total ΓH = 4.15 MeV, muito abaixo da resoluções dos experimentos instalados no LHC. Isto impede uma medida direta sobre os eventos da ressonância. Recentemente foi proposto limitar ΓH a partir da relação entre a taxa de eventos observados na região da ressonância e na região off-shell. Utilizando o pacote de análise desenvolvido pela colaboração CMS obteve-se um limite de ΓH < 31.46(12.82) MeV em 95(68.3)% CL combinando os dados coletados pelo LHC em colisões pp em √s = 7 TeV (5.1fb-1) e em √s = 8 TeV (19.7fb -1).

Physiological Stress of High NH (4) (+) Concentration in Water Column on the Submersed Macrophyte Vallisneria Natans L.

The submersed macrophyte, Vallisneria natans L., was cultured in laboratory with NH (4) (+) -enriched tap water (1 mg L-1 NH4-N) for 2 months and the stressful effects of high ammonium (NH (4) (+) ) concentrations in the water column on this species was evaluated. The plant growth was severely inhibited by the NH (4) (+) supplement in the water column. The plant carbon and nitrogen metabolisms were disturbed by the NH (4) (+) supplement as indicated by the accumulation of free amino acids and the depletion of soluble carbohydrates in the plant tissues. The results suggested that high NH (4) (+) concentrations in the water column may hamper the restoration of submersed vegetation in eutrophic lakes.

笼内金属富勒烯Gd@C_(82)的分离和质谱研究

由于其独特的电子结构，笼内金属富勒烯（碳笼内包容金属原子）的研究一直吸引着人们极大的兴趣，目前已经合成并分离出的笼内金属富勒烯主要包括碳笼内包容铱、钪、镧系原子等。在本论文中我们利用质谱技术对笼内金属富勒烯Gd_2@C_(82)气相离子行为和C_(60)与丙烯酸甲酯气相离子反应进行研究，X光电子能谱对碳笼内轧原子的价态进行研究。笼内金属富勒烯Gd_2@C_(82)是利用电弧放电法合成的。将碳份与三氧化二钆 （C：Gd=1：100, 摩尔比）灌入碳棒，将为棒前处理后，在氦气份保护下进行放电。通过对空心富勒烯在不同沸点的溶解情况进行了研究，发现大碳数的空心富勒烯在高沸点容剂中有较大的溶解度。利用两步高温高压法，既先利用1，2，4－三甲2基苯对大碳数的空心富勒烯进行分离，然后利用吡啶对笼内金属富勒烯进行提取。利用三种不同的质谱电离方式：电喷雾 （ESI），激光解析飞行时间（LDI-TOF），共振电子捕获技术（REC）来研究笼内金属富勒烯的气相离子特征。实验结果表明LDI-TOF和REC电离技术得到的质谱谱图中，笼内金属富勒烯和空心富勒烯均出现分子离子峰，但在电喷雾质谱谱图中只有笼内金属富勒烯出现分子离子峰。结合这一实验结果和理论分析说明碳笼内钆离子偏离碳中心位置。通过对比笼内金属富勒烯Gd@C_(82)和三氧化二钆中钆离子的光电子能谱谱图，Gd@C_(82)的电子结构应表示为Gd~(3+)@C_(82)~(3-)。利用四极杆质谱仪对C_(60)分子[C_(60)H]~+和加成产物为[C_(60)C_4H_3O]~+，后者是丙烯酸甲酯分子经过α短裂后与质子化[C_(60)H]~+ 发生加成反应所得的产物，在限制性Hartree-Fock条件下，采用AM1半经验量子化学计算方法对加成产[C_(60)C_3H_3O]~+八种可能结构的产物进行计算，得出了三种可能的最稳定的环加成同分异构体。

稻田除草剂2甲4氯的分析

采用气相色谱法 ,测定水体中2甲4氯含量。方法为用乙醚提取水体中的2甲4氯 ,然后将提取液浓缩至1mL左右 ,甲酯化 ,用正己烷萃取 ,取正己烷层进行气相色谱测定。结果表明 ,本方法简便、快速 ,结果稳定 ,平均回收率为 (76.8±3.82) %。

Syntheses, crystal structures, visible and near-IR luminescent properties of ternary lanthanide (Dy3+, Tm3+) complexes containing 4,4,4-trifluoro-1-phenyl-1,3-butanedione and 1,10-phenanthroline

The ligands 4,4,4-trifluoro-1-phenyl-1.3-butanedione (Hbfa) and 1,10-phenanthroline (phen) were used to prepare ternary lanthanide (Ln) complexes [Dy(bfa)(3)phen and Tm(bfa)(3)phen]. Crystal data: Dy(bfa)(3)phen C(42)H(26)FqN(2)O(6)Dy, triclinic, P (1) over bar, a= 9.9450(6) angstrom, b = 14.0944(9) angstrom, c = 14.6043(9) angstrom, alpha = 82.104(1)degrees, beta = 87.006(1)degrees, gamma = 76.490(1)degrees, V = 1971.1(2)angstrom(3), Z = 2; Tm(bfa)(3)phen C42H26F9N2O6Tm, triclinic, P (1) over bar, a = 9.898(5)angstrom, b = 13.918(5)angstrom, c = 14.753(5)angstrom, a = 83.517(5)degrees, alpha = 86.899(5)degrees, gamma = 76.818(5)degrees, V = 1965.3(14)angstrom(3), Z = 2. The coordination number of the central Ln(3+) (Ln = Dy, Tm) ion is eight, with six oxygen atoms from three Hbfa ligands and two nitrogen atoms from the phen ligand.