排序方式: 共有23条查询结果,搜索用时 31 毫秒
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用降解法合成了未见报道的标题配合物.通过化学分析、ICP和TG曲线确定了其化学式为K10H3[Y(SiW9Mo2O39)2];利用IR、XRD、183W-NMR、循环伏安等手段对其结构进行了表征.结果表明,杂多阴离子为α-型Keggin结构.采用稀土多元渗的方法对配合物进行了气相热扩渗,ICP和XPS测试表明,微量的稀土元素La,Sm和Dy可以渗入到配合物的体相,并与组分元素发生键合作用;导电性的测试结果表明,室温扩渗后,试样的电导率提高了约104倍,有望成为具有实际应用的固体电解质. 相似文献
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制备了具有Anderson结构的铁钼杂多酸稀土盐,经元素组成分析、TG和ICP确定其通式为Ln[FeMo6O24H6](Ln^3 =La,Ce,Pr,Nd,Sm,Gd,Dy,Yb).采用IR,UV,^95Mo-NMR,XRD等方法进行了结构表征,发现在IR光谱图上呈现出羟基和H2O的两个振动谱带,并进行了归属,表明此类杂多酸稀土盐属Anderson结构B型.借鉴TG-DTA、不同温度下的IR和XRD及水溶性实验对Ln[FeMo6O24H6]和(NH4)3[FeMo6O24H6]的热解性质研究表明,此类杂多酸稀土盐的分解温度为350~400℃.比母体酸盐的热稳定性提高了10℃. 相似文献
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采用从头算Hartree—Fock方法对具有Keggin结构的多金属氧酸盐离子α-[SiW12O40]^4-进行优化.以基态几何为基础,进行单激发组态相互作用(CIS)计算.结果表明,WO6单元形成扭曲的八面体,而SiO4部分仍具有准四面体结构;阴离子的4个三金属簇W2O13可容纳3~4个负电荷,从微观结构上揭示了杂多阴离子拥有大量负电荷仍能稳定的原因. 相似文献
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Tetragonal tungsten bronze K0.71Nd0.028WO3 was synthesized by rare earth co-permeation method using Keggin type POMs of α-K10[SiCu3(OH2)W9O37]·6H2O (abbreviated as SiW9Cu3) as precursor. XRD, XPS, XRF, TG-DTA were used to characterize the resulting material. The XPS results indicate that Nd has permeated and diffused into the body of the sample and exists in tungsten bronze in the form of K0.71Nd0.028WO3. The results of TG-DTA show that K0.71Nd0.028WO3 begins to decompose at 320 ℃. The consequence of DC four-probe shows that the conductivity of the sample permeated by rare earth is 103 times higher than that of the sample only permeated by methanol at room temperature. The conductivity of the sample only permeated by methanol is only 10-3 S·cm-1 but the conductivity of the sample permeated by rare earth is 1.65 S·cm-1. 相似文献
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通过高温固气反应对α-Keggin结构的K4SiW12O40,K6[SiFe(OH2)W11O39],K7[SiFe3(OH2)3W9O37]和K10[SiMg3(OH2)3W9O37]进行了氯化钕扩渗研究.经X射线能谱(EDS)和X射线光电子能谱(XPS)分析表明氯化钕可渗入到化合物的体相中.X射线粉末衍射(XRD)谱图表明,扩渗后原母体化合物的笼型结构被破坏,WO6八面体重新键合形成四方结构的钾钨青铜化合物K0.57WO3,晶胞参数a=b=1.2302nm,c=0.38355nm. 相似文献
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Potassium tungsten bronze KxLayWO3 (x>0.5 and y<0.01) was synthesized by rare earth co-permeation method using α-K7[SiMg3(OH2)3W9O37] as the precursor. Binding energies of La, W, O and C were determined by XPS. From the XPS data, a peak at 34.21 eV indicates that some
W6+ turned into W5+ by rare earth co-permeation. The binding energies La3d were the same in the surface and inner of the composite, showing that rare earth element La could diffuse into the body of the composite and the compound of
KxLayWO3 was formed at the same time. The binding energies of O1s in
KxLayWO3 surface were 531.4 eV and 532.0 eV, respectively, while peak at 531.4 eV disappeared through etching process. The result implies that the binding energy of 531.4 eV was due to the adsorbent O. In addition, the binding energies of C1s in the surface were 283.5 eV, 285.0 eV and 286.7 eV respectively, while the inner had only one peak at 285.0 eV due to standard C1s. This proves that there was no C in the core. 相似文献
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采用MP2和CIS方法分别优化trans-[M2(CN)4(PH2CH2PH2)2] [M=Pt (1), Pd (2)和Ni (3)]和trans-[M(CN)2(PH3)2] [M=Pt (4), Pd (5)和Ni (6)]的基态和1,3[(dz2)(pz)]激发态结构. CIS计算显示1的激发态Pt-Pt距离相对基态变短, 而2和3的金属间距离却增长. TD-DFT方法合理地预测了1~6发射能, 如: 1在CH2Cl2溶液中分别拥有348和404 nm的荧光和磷光发射, 与实验的386和448 nm相对应. 在1~3的激发态中, d8-d8相互作用依次递减, 相应的发射跃迁能增加; 与单核配合物4~6相比, 金属间相互作用使得双核Pt配合物的发射波长红移, 而对双核Pd和Ni配合物影响很小. 相似文献
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铀酰氧-酰亚胺混合型配合物的合成为热力学稳定、动力学惰性铀酰(UO22+)和等电子体系铀酰亚胺(U(NR)22+)研究建立了纽带. 使用相对论密度泛函理论计算“Pacman”结构配合物[(THF)(OUVIE)(A2L)](E=O、NH、NMe和NPh; A=H和Li; L为八齿氮供体低聚吡咯大环配体). 优化得到U=O/U=N距离与实验值符合; 键级和电子结构分析显示U=Oexo/U=N有部分三重键特征; 由于受Li离子扰动,U=Oendo强度则介于单键和双键之间. 计算表明O=U=NH和O=U=O成键相近,均具有对称和反对称伸缩振动频率,而取代基Me和Ph耦合作用使得U=N-C吸收峰出现在高频区域. 酰氧和酰亚胺基团交换反应计算发现独特Pacman结构配合物的反应能相对五角双锥型配合物的有所降低,其中=O与=NMe交换反应最易实现; A离子变换不但能调控配合物结构和特征振动谱,还可降低基团交换反应能. 相似文献
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使用DFT和TD-DFT方法研究配合物[PcRu(RPy)(Py-COOH)](Pc为酞菁;Py为吡啶;R分别代表COOH,CN,H,Me和OMe)以及它们的单、双电子氧化衍生物的电子结构和吸收光谱,分析表明中性配合物分子要比其氧化态更适合做染料.计算配合物在350 nm处有一个较强的Soret高能吸收带,而在600 nm的Q带吸收相对较弱.这些电子光谱被指认为酞菁环内的π→π*跃迁和Ru→Py-COOH电荷转移.由于染料是通过轴向吡啶上的羧酸与半导体光阳极相联接,所以配合物的π→π*跃迁对随后的电子注入没有贡献;加之该类配合物在400~580 nm可见光区无吸收,解释了该类配合物染料敏化太阳能电池光电转换效率低的原因. 相似文献