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Densities, Viscosities, Refractive Indices and Sound Speeds of Acetophenone with Methylacetate at Different Temperatures 苯乙酮与乙酸甲酯在不同温度下的密度、粘度、折射率和声速
Pub Date : 2012-01-01 DOI: 10.1155/2012/237068
K. Saravanakumar, R. Baskaran, T. Kubendran
Densities, viscosities, refractive indices and ultrasonic velocities of the binary mixtures of Acetophenone with Methyl acetate were measured over the entire mole fractions at (303.15, 313.15 and 323.15) K. From these experimental results, excess molar volumes VE, viscosity deviation ∆η, refractive index deviation ∆nD, deviations in isentropic compressibility ∆Ks and excess intermolecular free length ∆Lf are calculated. The viscosity values were fitted to the models of Krishnan-Laddha and McAllister. The thermo physical properties under study were fit to the Jouyban - Acree model. The excess values were correlated using Redlich-Kister polynomial equation to obtain their coefficients and standard deviations. It was found that in all cases, the data obtained fitted with the values correlated by the corresponding models very well. The results are interpreted in terms of molecular interactions occurring in the solution.
在(303.15,313.15和323.15)k的全摩尔分数下,测量了苯乙酮与乙酸甲酯二元混合物的密度、粘度、折射率和超声速度。根据这些实验结果,计算了过量摩尔体积VE、粘度偏差∆η、折射率偏差∆nD、等熵可压缩性偏差∆Ks和过量分子间自由长度∆Lf。黏度值与Krishnan-Laddha和McAllister模型拟合。所研究的热物性符合Jouyban - Acree模型。利用Redlich-Kister多项式方程对过量值进行相关,得到其系数和标准差。在所有情况下,得到的数据都与相应模型的相关值拟合得很好。这些结果是根据溶液中发生的分子相互作用来解释的。
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引用次数: 12
Ab Initio and DFT Studies of Conformational Properties of Heteroatom Containing Ketene Analogues and Their Comparison with the Related Cyclic Analogues 含烯酮类似物杂原子构象性质的从头算和DFT研究及其与相关环类似物的比较
Pub Date : 2012-01-01 DOI: 10.1155/2012/380109
S. Z. Sayyed-alangi, M. T. Baei
Minimum-energy and transition state geometries of 3-thioxoprop-2-enethial, 3-thioxoacrylaldehyde, 3-oxoprop-2-enethial, 3-selenoxoprop-2-enethial, 3-thioxoprop-2-eneselenal, 3-selenoxoprop-2-eneselenal, 3-oxoacrylaldehyde, 3-selenoxoacrylaldehyde and 3-oxoprop-2-eneselenal were calculated using HF, B3LYP and MP2 levels of theory and 6-31
利用理论和6-31的HF、B3LYP和MP2水平计算了3-硫代氧基丙烯、3-硫代氧基丙烯、3-硒代氧基丙烯、3-硫代氧基丙烯、3-硒代氧基丙烯、3-硒代氧基丙烯醛、3-硒代氧基丙烯醛、3-硒代氧基丙烯醛和3-氧基丙烯醛的最小能量和过渡态几何
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引用次数: 2
Synthesis, Spectral and Thermal Behavior of Some New Four Coordinated Complexes 新型四配位配合物的合成、光谱和热行为
Pub Date : 2012-01-01 DOI: 10.1155/2012/952926
M. Montazerozohori, S. Khani, S. Joohari, S. A. Musavi
A new symmetric bidentate Schiff base N, N′ bis(4-fluorobenzal-dehydene)-1,2-diaminoethane(L) and its complexes with general formula MLX2 (M= Zn(II), Cd(II) and Hg(II) and X=chloride, bromide, iodide, thiocyanate and azide) have been prepared. The ligand and complexes have been established by microanalysis, electronic, FT-IR, 1H and 13C NMR spectra, and by molar conductivity measurements. All compounds are non-electrolytes in chloroform or DMSO-d6. The thermal behavior of the complexes shows weight loss by decomposition of the anions and ligand segments in the subsequent steps. Some activation thermodynamic parameters such as E*, ∆H*, ∆S* and ∆G* were calculated from thermal analysis.
合成了对称双齿希夫碱N, N′二(4-氟苯- dehyne)-1,2-二氨基乙烷(L)及其通式MLX2 (M= Zn(II)、Cd(II)和Hg(II), X=氯化物、溴化物、碘化物、硫氰酸盐和叠氮化物)配合物。通过微量分析,电子,FT-IR, 1H和13C核磁共振光谱以及摩尔电导率测量,确定了配体和配合物。所有化合物都是非氯仿或DMSO-d6的电解质。配合物的热行为表明,在随后的步骤中,阴离子和配体片段的分解使其重量减轻。通过热分析计算出E*、∆H*、∆S*、∆G*等活化热力学参数。
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引用次数: 6
Microwave Synthesis, Spectral, Thermal and Antimicrobial Studies of Some Co(II), Ni(II) and Cu(II) Complexes Containing 2-Aminothiazole Moiety 含2-氨基噻唑基团Co(II)、Ni(II)和Cu(II)配合物的微波合成、光谱、热及抗菌研究
Pub Date : 2012-01-01 DOI: 10.1155/2012/106460
A. Mishra, H. Purwar, R. Jain, S. Gupta
Some new Schiff base metal complexes of Co(II), Ni(II) and Cu(II) derived from 4-chlorobenzylidene-2-aminothiazole (CAT) and 2-nitrobenzylidene-2-aminothiazole (NAT) have been synthesized by conventional as well as microwave methods. These compounds have been characterized by elemental analysis, FT-IR, FAB-mass, molar conductance, electronic spectra, ESR, magnetic susceptibility, thermal, electrical conductivity and XRD analysis. The complexes are coloured and stable in air. Analytical data revealed that all the complexes exhibited 1:2 (metal:ligand) ratio with coordination number 4 or 6. FAB-mass and thermal data show degradation pattern of the complexes. The thermal behavior of metal complexes shows that the hydrated complexes loses water molecules of hydration in the first step; followed by decomposition of ligand molecules in the subsequent steps. The crystal system, lattice parameter, unit cell volume and number of molecules in unit cell in the lattice of complexes have been determined by XRD analysis. XRD patterns indicate crystalline nature for the complexes. The solid state electrical conductivity of the metal complexes has also been measured. Solid state electrical conductivity studies reflect semiconducting nature of the complexes. The Schiff base and metal complexes show a good activity against the Gram-positive bacteria; Staphylococcus aureus and Gram-negative bacteria; Escherichia coli and fungi Aspergillus niger and Candida albicans.
以4-氯苄基-2-氨基噻唑(CAT)和2-硝基苄基-2-氨基噻唑(NAT)为原料,采用常规和微波法制备了几种新的希夫贱金属配合物Co(II)、Ni(II)和Cu(II)。通过元素分析、FT-IR、fab -质量、摩尔电导、电子能谱、ESR、磁化率、热、电导率和XRD分析对化合物进行了表征。这些复合物是有色的,在空气中是稳定的。分析结果表明,所有配合物的金属与配体的比例均为1:2,配位数为4或6。fab -质量和热数据显示了配合物的降解模式。金属配合物的热行为表明,水合配合物在水化的第一步就失去了水分子;然后在后续步骤中分解配体分子。通过XRD分析确定了配合物的晶体体系、晶格参数、单位胞体积和晶格中单位胞内分子数。XRD图谱显示了该配合物的结晶性质。还测量了金属配合物的固态电导率。固态电导率研究反映了配合物的半导体性质。希夫碱和金属配合物对革兰氏阳性菌具有良好的活性;金黄色葡萄球菌和革兰氏阴性菌;大肠杆菌和真菌黑曲霉和白色念珠菌。
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引用次数: 8
Neodymium(III) PVC Membrane Electrodchemical Sensor Based on N-benzoylethylidene-2-aminobenzylamine 基于n -苯甲酰乙基-2-氨基苄胺的钕(III) PVC膜电化学传感器
Pub Date : 2012-01-01 DOI: 10.1155/2012/145812
H. Zamani, Mojdeh Zaferoni, S. Meghdadi
The N-benzoylethylidene-2-aminobenzylamine (BEA) was used as a suitable ionophore in construction of neodymium ion selective electrode. The electrode with composition of 30% PVC, 58% solvent mediator (NB), 2% ionophore (BEA) and 10% anionic additive (OA) shows the best potentiometric response characteristics. The Nd3
将n -苯甲酰乙基-2-氨基苄酶胺(BEA)作为一种合适的离子载体用于构建钕离子选择电极。以30%聚氯乙烯、58%溶剂介质(NB)、2%离子载体(BEA)和10%阴离子添加剂(OA)组成的电极表现出最佳的电位响应特性。的Nd3
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引用次数: 16
Health Risk Assessment for Trace Metals, Polycyclic Aromatic Hydrocarbons and Trihalomethanes in Drinking Water of Cankiri, Turkey 土耳其坎基里市饮用水中痕量金属、多环芳烃和三卤甲烷的健康风险评估
Pub Date : 2012-01-01 DOI: 10.1155/2012/172135
E. Caylak
Lifetime exposure to trace metals, pesticides, polycyclic aromatic hydrocarbons (PAHs), trihalomethanes (THMs), and the other chemicals in drinking water through ingestion, and dermal contact may pose risks to human health. In this study, drinking water samples were collected from 50 sampling sites from Cankiri and its towns during 2010. The concentrations of all pollutants were analyzed, and then compared with permissible limits set by Turkish and WHO. For health risk assessment of trace metals, chronic daily intakes (CDIs) via ingestion and dermal contact, hazard quotient (HQ), and hazard index (HI) were calculated by using statistical formulas. For ingestion pathway, the maximum HQ values of As-non cancer in central Cankiri and Kursunlu town were higher than one. Considering dermal adsorption pathway, the mean and maximum HQ values were below one. HI values of As-non cancer in central Cankiri and Kursunlu town were also higher than one. Each trace metal (As-non cancer, B, Cd, Cr, Pb, and Sb) of the mean HI values were slightly below unity. Risks of As, PAHs, THMs, and benzene on human health were then evaluated using carcinogenic risk (CR). It is indicated that CRs of As and THMs were also found >10−5 in drinking water of Cankiri might exert potential carcinogenic risk for people. These assessments would point out required drinking water treatment strategy to ensure safety of consumers.
通过摄入和皮肤接触,终生接触饮用水中的微量金属、农药、多环芳烃(PAHs)、三卤甲烷(THMs)和其他化学物质,可能对人类健康构成风险。在这项研究中,2010年从坎基里及其城镇的50个采样点收集了饮用水样本。分析了所有污染物的浓度,然后与土耳其和世界卫生组织规定的允许限值进行了比较。对微量金属进行健康风险评价,采用统计公式计算人体通过摄入和皮肤接触的慢性日摄入量(cdi)、危害商(HQ)和危害指数(HI)。在摄入途径上,中部坎基里镇和库尔孙鲁镇砷非癌最大HQ值均大于1。考虑真皮吸附途径,HQ值均值和最大值均小于1。中部坎基里镇和库尔孙鲁镇As-non - cancer的HI值也大于1。各微量金属(As-non - cancer、B、Cd、Cr、Pb、Sb)的平均HI值均略低于1。然后使用致癌风险(CR)评估砷、多环芳烃、THMs和苯对人类健康的风险。提示在Cankiri的饮用水中也发现了As和THMs的cr值bbb10 - 5,可能对人有潜在的致癌风险。这些评估将指出所需的饮用水处理战略,以确保消费者的安全。
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引用次数: 43
Adsorption of U(VI) from Aqueous Solution onto Hydrotalcite-Like Compounds 水滑石类化合物对水溶液中铀(VI)的吸附
Pub Date : 2012-01-01 DOI: 10.1155/2012/182585
Nguyen Van Suc
Uranium adsorption by the synthesized compound of magnesium aluminum hydroxide hydrate – layered double hydrotalcite (STH)-like compounds was studied. The calcinated STH was proven to be a highly effective in U(VI) adsorption in pH range from 6.5 to 7. The time dependent experimental data were found to be fit to the pseudo-second-oder model. The equilibrium data have been modeled using Langmuir and Freundlich isotherms. The results showed that both model provide the best correlation with equilibrium data. The highest adsorption capacity, approximated 62.5 mg/g, was observed in the calcinated STH at 500 °C. The positive value of enthalpy change indicated that adsorption reaction of U(VI) on STH was endothermic process. The regeneration experiments of STH using 0.1M Na2CO3 solution was successfully demonstrated multiple times without any significant effect on the initial adsorption capacity.
研究了合成的氢氧化镁铝-层状双水滑石类化合物对铀的吸附作用。煅烧后的STH在pH为6.5 ~ 7范围内对U(VI)有较好的吸附效果。时间相关的实验数据符合伪二阶模型。平衡数据用Langmuir和Freundlich等温线建模。结果表明,两种模型均与平衡数据具有较好的相关性。在500℃下,煅烧的STH吸附量最高,约为62.5 mg/g。焓变为正值表明U(VI)在STH上的吸附反应为吸热反应。在0.1M Na2CO3溶液中对STH进行了多次成功的再生实验,对初始吸附容量没有明显影响。
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引用次数: 4
Validated LC Method for the Estimation of Dorzolamide HCl (Carbonic Anhydrase Inhibitor) in Ophthalmic Solutions 有效液相色谱法测定眼液中多唑胺HCl(碳酸酐酶抑制剂)含量
Pub Date : 2012-01-01 DOI: 10.1155/2012/258261
A. Narendra, D. Deepika, M. Annapurna
A reverse phase HPLC method is described for the determination of Dorzolamide in eye drops. Chromatography was carried on an Inertsil ODS 3V column using Acetonitrile : (0.02M) 1,Octane Sulphonic acid buffer (pH 3.5) (36:64 v/v) on isocratic mode at a flow rate of 1 mL/min with UV detection at 254 nm. The detector response was linear in the concentration range 4-720 µg/mL. The limit of detection and limit of quantification are found to be 0.7041 and 2.3483 µg/mL respectively. The method was validated as per the ICH guidelines. The proposed method is rapid, accurate and precise and can be applied for the routine analysis of dorzolamide in ophthalimic solutions.
建立了反相高效液相色谱法测定滴眼液中多唑胺的含量。色谱柱为Inertsil ODS 3V,色谱柱为乙腈:(0.02M) 1,辛烷磺酸缓冲液(pH 3.5) (36:64 v/v),等压模式,流速为1 mL/min,紫外检测波长为254 nm。在4 ~ 720µg/mL浓度范围内,检测器的响应呈线性。检测限为0.7041µg/mL,定量限为2.3483µg/mL。该方法按照ICH指南进行了验证。该方法快速、准确、精密度高,可用于眼科溶液中多唑胺的常规分析。
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引用次数: 2
Effects of Zinc Binding on the Structure and Stability of Glycylglycine Dipeptide: A Computational Study 锌结合对甘氨酸二肽结构和稳定性影响的计算研究
Pub Date : 2012-01-01 DOI: 10.1155/2012/295846
M. T. Baei, S. Z. Sayyad-Alangi
Energies and structures of six different isomers resulted of complex between glycylglycine dipeptide and zinc cation were calculated at the BLYP and B3LYP levels of theory with 6-311G** and 6-311
在6-311G**和6-311理论的BLYP和B3LYP水平上计算了甘氨酸二肽与锌阳离子络合物的6种不同异构体的能量和结构
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引用次数: 7
Synthesis and Characterization of Salicylate Derivatives of Dibutyl Sn(IV)-Ti(IV)-μ-Oxoisopropoxide 二丁基锡(IV)-钛(IV)-μ-氧异丙醇水杨酸盐衍生物的合成与表征
Pub Date : 2012-01-01 DOI: 10.1155/2012/450821
R. Kumar
New Salicylate derivatives of organoheterobimetallic-μ-oxoisopropoxide [Bu2SnO2Ti2(OPri)6] have been synthesized by the thermal condensation of μ-oxoisopropoxide compound with different salicylates in different molar ratios (1:1-1:4) yielded the compounds of the type [Bu2SnO2Ti2(OPri)6-n(RSal)n] (where n is 1-4 and RSal = Salicylate anion) respectively. The μ-oxoisopropoxide derivative has been characterized by elemental, liberated isopropanol, and spectral analysis (IR, 1H, 13C, and 119Sn NMR).
通过μ-氧异丙醇化合物与不同水杨酸盐以不同的摩尔比(1:1-1:4)进行热缩合,合成了新型有机杂双金属-μ-氧异丙醇[Bu2SnO2Ti2(OPri)6] [Bu2SnO2Ti2(OPri)6-n(RSal)n](其中n = 1-4, RSal =水杨酸阴离子)化合物。μ-氧异丙醇衍生物通过元素、游离异丙醇和光谱分析(IR、1H、13C和119Sn NMR)进行了表征。
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引用次数: 0
期刊
E-journal of Chemistry
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