Hydration of the ions Al3+ and Cu2+. An ab initio SCF study

Ab initio calculations are reported for the systems Al(H₂O)_n³⁺ and Cu(H₂O)_n²⁺ with n up to 7. The calculated binding energies increase monotically up to n = 6, with equal binding energies for n = 6 and 7 for the Al³⁺ cation. An estimate of the enthalpy of hydration of Al³⁺ is given, based on model calculations with one or two water molecules from the second solvation shell. An SN1 (dissociative) mechanism for the exchange of the water molecules from the first hydration shell of Al³⁺ appears energetically favorable if the leaving molecule remains in the second hydration shell.     

Die Titration von Ag+ und Cu2+

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Die quantitative Abtrennung des Cu2+ von Mg2+, Sr2+ und Ba2+

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脯氨酸与Cu、Cu+和Cu2+配位体系的计算研究

运用M06-2X和ωB97XD方法分别在6-311++G（2d,p）和TZVP基组水平上,对脯氨酸（Pro）的15种构象与Cu、Cu⁺和Cu²⁺形成的多种配合物的几何结构、能量学特征、振动光谱和电子结构等进行计算研究. 四种水平得到20种[Pro-Cu]、16种[Pro-Cu]⁺和16种[Pro-Cu]²⁺稳定结构. [Pro-Cu]和[Pro-Cu]⁺体系中出现12种Pro构象,而[Pro-Cu]²⁺体系中出现11种Pro构象,三种体系中最稳定的结构都不是由能量最低的Pro构象生成的. 在结构CI3、CI4、CII7和CII8中,Pro的羧基氢转移到亚氨基氮形成两性离子与Cu双配位结合. [Pro-Cu]^0/1+/2+体系四种水平计算相对能差范围逐渐增加,结合能分别在-60.0 --5.0 kJ·mol^-1、-340.0 --170.0 kJ·mol^-1和-1100.0 --860.0 kJ·mol^-1范围,配位体系中Pro的变形能逐渐增加. N―H和O―H键伸缩振动频率普遍发生红移,配位体系中部分电荷从Pro转移到Cu上,在[Pro-Cu]²⁺体系中单配位结构中电荷转移最多,约为单位负电荷.     

Nitrogen cold plasma treatment stabilizes Cu0/Cu+ electrocatalysts to enhance CO2 to C2 conversion

Cu-based materials are ideal catalysts for CO₂ electrocatalytic reduction reaction(CO₂RR) into multicarbon products.However,such reactions require stringent conditions on local environments of catalyst surfaces,which currently are the global pressing challenges.Here,a stabilized activation of Cu⁰/Cu⁺-onAg interface by N₂ cold plasma treatment was developed for improving Faradaic efficiency(FE) of CO₂RR into C2 products.The resulta...     

Enthalpies of ligation of Co2+ and Cu2+ to epimeric threonines and isoleucines

The enthalpies of protonation of epimeric threonines and isoleucines were determined calorimetrically at 298.15 K in 0.1 mol dm^?3 NaNO₃. The enthalpies of ligation of the same ligands with Co²⁺ and Cu²⁺ were determined under the same conditions.     

Durch elektrochromatographische Untersuchung der komplexen Laurate von Co2+, M2++ und Cu2+

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Multiple scattering method applied to the electronic structure and spectra of the impurity ions Cu2+, Ni2+, Co2+, Fe2+ and their tetrahedral environments in ZnO,ZnS and CdS

The multiple scattering method with local exchange and muffin-tin potentials is applied to tetrahedral clusters with Cu²⁺, Ni²⁺, Co²⁺ and Fe²⁺ as central ions and oxygen and sulphur as ligands. The calculated orbital energy differences ?(t₂^*) - ?(e^*) are compared to Δ_t values deduced from optical spectra. The agreement is fairly good.     

The influence of Ni2+ lons on the distribution of Mg2+ and Cu2+ lons in spinel ferrites

Cation distribution in quenched and furnace-cooled samples of composition Ni_xM_1?xFe₂O₄ (where M is either Mg²⁺ or Cu²⁺) has been studied through magnetization measurements. It has been found that cation distribution in these mixed ferrites cannot be predicted by site preference energies. In magnesium-nickel ferrites, cation distribution is controlled by heat treatment up to x = 0.5, beyond which the effect of heat treatment diminishes. Addition of Ni²⁺ ions in copper ferrite reduces the diffusibility of Cu²⁺ ions and the distribution tends toward inverse spinel in the high-nickel region.     

Potentiometrische Bestimmung von Silber mit KJ in Gegenwart von Fe3+, Zn2+, Pb+, Cu2+ und Ni2+

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Kinetics of Fe3+ and Cu2+ sorption by fibrous polyampholite

The kinetics of Fe³⁺ and Cu²⁺ sorption from sulfate salt solutions by fibrous polyampholite have been studied.

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Fe³⁺ Cu²⁺ , .

     

11-Mercaptoundecanoic acid functionalized gold nanoclusters as fluorescent probes for the sensitive detection of Cu2+ and Fe3+ ions

Metal ions are physiologically essential,but excessive metal ions may cause severe risk to plants and animals.Here,we prepared gold nanoclusters(Au NCs) protected by 11-mercaptoundecanoic acid(11-MUA),which have excellent fluorescence properties for the detection of metal ions.The results showed that the copper ions(Cu~(2+)) and iron ions(Fe~(3+)) in the solution have obvious quenching effect on the fluorescence intensity of Au NCs.The detection range of Fe~(3+) was 0.8–4.5 mmol/L(R~2= 0.992) and 4.5–11.0 mmol/L(R~2= 0.997).And Cu~(2+) has a lower linear range(0.1–1.0 mmol/L,R2= 0.993).When EDTA was added into the reaction system,it was observed that the quenching effect of Cu~(2+) and Fe~(3+)on Au NCs showed different phenomenon.Then,the effect of metal ions on the fluorescence of Au NCs was investigated.The selective detection of Cu~(2+) was achieved by EDTA masking of Fe~(3+).In addition,we realized the metal ions detection application of Au NCs in the serum     

Cu2+和Cu+对原代培养的小鼠成骨细胞增殖、分化和钙化的影响

利用噻唑蓝(MTT)法、碱性磷酸酶(ALP)比活性测定、油红O染色和矿化结节染色及定量分析,研究了Cu²⁺和Cu⁺对原代培养的成骨细胞增殖、分化及钙化的影响。结果显示：Cu²⁺(1×10^-9~1×10^-6 mol·L^-1)促进成骨细胞增殖,随时间延长,促进作用变弱。Cu⁺(1×10^-7~1×10^-5 mol·L^-1)抑制成骨细胞增殖,随时间延长,浓度为1×10^-6 mol·L^-1的Cu⁺为促进作用,其余浓度则没有影响。对于成骨细胞分化,Cu²⁺和Cu⁺表现出相似的影响,浓度为1×10^-9和1×10^-6 mol·L^-1时均促进成骨细胞分化,而当浓度为1×10^-7和1×10^-5 mol·L^-1时,则抑制成骨细胞分化,随作用时间延长,大多数浓度均表现为促进作用。测试浓度下的Cu²⁺和Cu⁺均对成骨细胞向脂肪细胞的横向分化表现为促进效应。对矿化功能的影响,1×10^-5 mol·L^-1的Cu²⁺和Cu⁺表现出显著的抑制效应,但随浓度降低,抑制效应变弱。1×10^-7 mol·L^-1的Cu²⁺ 促进成骨细胞矿化结节的形成。结果提示：作用浓度、作用时间及铜离子的价态都是影响Cu²⁺和Cu⁺生物效应转变(从毒性到活性,从损伤到保护,从下调到上调)的关键因素。     

Jahn-Teller distortion in the SnH4+ ion

The extension of the Jahn-Teller distortion of the SnH₄⁺ structure is estimated from ab initio SCF CI calculations using pseudopotential atomic approximation with and without relativistic correction. These calculations show the lowest minima of SnH₄⁺ to have C_2v symmetry and are very close to the C_3v minima. The calculated photoelectron spectrum of SnH₄ is in good agreement with the experimental values.     

中位-四(对烷氧苯基 )卟啉 Co2+、Cu2+、Zn2+、Pb2+配合物的合成与表征

Synthesis of fourteen new complexes of meso-tetrakis(4-alkoxyphenyl) porphyrins with Co²⁺, Cu²⁺, Zn²⁺, Pb²⁺ were presented in this paper.Meso-tetrakis (4-alkoxyphenyl) porphyrins were prepared by condensation of 4-alkoxybenzaldehydes with pyrrole, then treated with corresponding metallic acetate to produce mentioned complexes, IR, UV, ¹H NMR, MS and elementary analysis were explored to confirm the structures of all theses new complexes.Characteristic spectrometric data of IR, UV, ¹H NMR related to these complexes have been systematically summarized.Ten of the fourteen complexes were found to exhibit liquid crystal properties.     

气相中Cu+和Zn+与CS2反应的计算研究

以Cu⁺和Zn⁺与CS₂反应作为第一过渡金属离子与CS₂反应的范例体系. 采用密度泛函UB3LYP/6-311+G^*方法计算研究了第一过渡金属离子在基态和激发态与CS₂反应的反应机理. 全参数优化了反应势能面上各驻点的几何构型, 用频率分析方法和内禀反应坐标(IRC)方法对过渡态进行了验证. 并用UCCSD(T)/6-311G^*方法对各驻点作了单点能量校正. 在Cu⁺与CS₂反应中, 计算了单重态初始中间体¹IM1到三重态插入型中间体³IM2的反应交叉势能面. 确定了第一过渡金属离子与CS₂的反应为插入-消去反应, 找到了基态和激发态金属离子与CS₂反应的主要通道.     

罗丹明B衍生物的合成及其对Cu2+,Hg2+的识别研究

以罗丹明B-酰肼和2-羟基-3-喹啉醛缩合反应得到新型罗丹明B衍生物L,其结构经1H NMR,MS及元素分析表征.通过紫外光谱法和荧光光谱法研究了目标物L在CH3CN-H2O溶液中与金属离子的识别特性.结果表明:目标物L作为探针可选择性比色识别Cu2+和荧光识别Hg2+.随着Cu2+或Hg2+的滴加,探针L的内酰胺环结构发生开环,并形成L-Cu2+1∶1配合物或L-Hg2+1∶2配合物,识别过程均是可逆的.     

Low-lying states of cs22+

Using an MC SCF CI method, wavefunctions for the ground state ¹∑⁺_g and the excited states of the symmetries ¹∑⁺_g, ¹Π_g, and ¹Δ_g of the Cs²⁺₂ ionic system are generated. The potential curves for eleven ¹∑⁺_g twelve ¹Π_g, and six ¹Δ_g states are calculated. Results suggest a small charge-transfer cross section for the reaction CS⁺ + Cs⁺ → Cs CS²⁺.     

Optical oscillator strengths of 3p63d 2D → 3p53d22po, 2Do, 2Fo transitions in Co8+, Cu1O+ and Zn11+ ions

We have calculated the excitation thresholds and optical oscillator strengths (OOS) for 3p⁶3d ²D → 3p⁵3d²²po, ²Do and ²F^o transitions Co⁺⁸, Cu¹⁰⁺ and Zn¹¹⁺ ions of the potassium isoelectronic sequence using Hartree-Fock (HF) and configuration interaction (Cl) wavefunctions for both initial and final states. Our Cl values of the length and velocity form of OOS are in good agreement with each other. The trends in the oscillator strengths for the potassium isoelectronic sequence are plotted.     

Spectroscopic studies of the state of Cu2+ ions in Cu?Zn?Al oxide catalysts

ESR and electronic spectroscopy have reveled that in low-temperature ZnO the copper ions form Cu–O–Cu type cluster structures with highly covalent bonds and strong exchange interaction between the ions. The nearer environment of the Cu²⁺ ions is an octahedron with distortion towards square planar coordination.

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, ZnO Cu–O–Cu . Cu²⁺- , .