抽指加权宽带扇形叉指声表面波滤波器的等效电路分析

扇形换能器可以看成若干个沿孔径方向划分的均匀孔径换能器电端并联而成，根据梅森(Mason)等效电路模型以及由其延伸的混合场等效电路模型，推导出整个扇形换能器的导纳矩阵和频率响应，其中采用复阻抗模型考虑了叉指电极与自由表面的阻抗不连续的因素。本方法能够模拟指间反射、三次行程、指条寄生阻抗以及外围电路等对器件性能的影响；理论模拟与实验结果吻合。     

分子拓扑学方法估算多环芳香烃类化合物的电离能

在构建多环芳烃类化合物分子的邻接矩阵主对角元时,结合烷基极化效应指数考虑分子图顶点的性质,以分子碎片C、CH、CH2、CH3等的相对能量作主元,用分子拓扑学方法构建了多环芳香烃类化合物新的邻接矩阵.研究结果发现,新的邻接矩阵特征根与多环芳香烃类化合物的电离能有良好的相关性Ipi=4.756+2.870OMOi,R=0.9853,s=0.1765,n=446.用这种新方法估算多环芳香烃类化合物的电离能,所用参数少且为分子结构性参数,稳定可靠,计算简便,结果较满意.     

The Role of Binary and Many-centre Molecular Interactions in Spin Crossover in the Solid State. Part II. Non-ideality Parameters Defined via Binary Molecular Potentials

Summary. Parameters of the formalism [1–6] describing spin crossover in the solid state have been defined via molecular potentials in model systems of neutral and ionic complexes. In the first instance Lennard-Jones and electric dipole–dipole potentials have been used whereas in ionic systems Lennard-Jones and electric point-charge potentials have been used. Electric dipole–dipole interaction of neutral complexes brings about a positive excess energy controlled by the difference of electric dipole moments of HS and LS molecules. Differences of the order of Δμ = 1–2 D cause an abrupt spin crossover in systems with T_1/2 = 100–150 K. Magnetic coupling contributes both to the excess energy and excess entropy, however the overall effect is equivalent to a modest positive excess energy. Ionic systems in the absence of specific interactions are characterised by very small excess energies corresponding to practically linear van’t Hoff plots. Detectable positive and negative excess energies in these systems may arise from interactions of ligands belonging to neighbouring complexes. The HOMO–LUMO overlap in HS–LS pairs can bring about a nontrivial variation of the shape of transition curves. Examples of regression analysis of experimental transition curves in terms of molecular potentials are given.     

Synthesis and characterization of water-soluble palladium(II)-functionalized diphosphine complexes

Water-soluble functionalized bis(phosphine) ligands L (a–h) of the general formula CH₂(CH₂PR₂)₂, where for a: R = (CH₂)₆OH; b–g: R = (CH₂)_nP(O)(OEt)₂, n = 2–6 and n = 8; h: R = (CH₂)₃NH₂ ( Scheme 1), have been prepared photochemically by hydrophosphination of the corresponding 1-alkenes with H₂P(CH₂)₃PH₂. Water-soluble palladium complexes cis-[Pd(L)(OAc)₂] (1–8) were obtained by the reaction of Pd(OAc)₂ with the ligands a–h in a 1:1 mixture of dichloromethane:acetonitrile. The water-soluble phosphine ligands and their palladium complexes were characterized by IR, ¹H and ³¹P NMR. A crystallographic study of complex 1 shows that the Pd(II) ion has a square planar coordination sphere in which the acetate ligands and the diphosphine ligand deviate by less than 0.12 Å from ideal planar.     

掺Ti球磨NaH/Al复合物的微结构和储氢特性

本文采用机械球磨法制备了(NaH/Al)+x(摩尔分数, %)Ti(x=0, 4, 6, 10)复合物, 研究了不同球磨气氛和Ti催化剂含量对其微结构和储氢性能的影响, 使球磨(NaH/Al)体系储氢的容量达到质量分数为4.01%.     

Probing Absolute Electronic Energy Levels in Hg‐Doped CdTe Semiconductor Nanocrystals by Electrochemistry and Density Functional Theory

The absolute electronic energy levels in Hg‐doped CdTe semiconductor nanocrystals (CdHgTe NCs) with varying sizes/volumes and Hg contents are determined by using cyclic voltammetry (CV) measurements and density functional theory (DFT) ‐based calculations. The electrochemical measurements demonstrate several distinct characteristic features in the form of oxidation and reduction peaks in the voltammograms, where the peak positions are dependent on the volume of CdHgTe NCs as well as on their composition. The estimated absolute electronic energy levels for three different volumes, namely 22, 119 and 187 nm³ with 2.7±0.3 % of Hg content, show strong volume dependence. The volume‐dependent shift in the characteristic reduction and oxidation peak potential scan can be attributed to the alteration in the energetic band positions owing to the quantum confinement effect. Moreover, the composition (Cd/Hg=98.3/1.7 and 97.0/3.0) ‐dependent alteration in the electronic energy levels of CdHgTe NCs for two different samples with similar volumes (ca. 124±5 nm³) are shown. Thus obtained electronic energy level values of CdHgTe NCs as a function of volume and composition demonstrate good congruence with the corresponding absorption and emission spectral data, as well as with DFT‐based calculations. DFT calculations reveal that incorporation of Hg into CdTe NCs mostly affects the energy levels of conduction band edge, whereas the valence band edge remains almost unaltered.     

壳寡糖锌(Ⅱ)配合物的合成与结构表征

以壳寡糖(COS)为配位体,锌(Ⅱ)离子为配位离子,在均相反应条件下合成了壳寡糖锌(Ⅱ)配合物(COS-Zn),并优化了配合物的合成条件.利用红外光谱法(FT-IR)、差热分析法(DTA)和元素分析(EA)进行结构表征,并对配位机理进行了初步探讨.     

Effects of Bis(aromatic) Pendants on Recognition of Nucleobase Thymine by Zn2+ -1,4,7,10-tetraazacyclododecane (Zn2+ -cyclen)

We have previously shown that the nucleobase thymine binding to Zn²⁺ -cyclen (cyclen=1,4,7,10-tetraazacyclododecane) complex became stronger by appending acridine, naphthalene, or quinoline rings to the cyclen. Amongst these, the pendant bis((1-naphthyl)methyl) or bis((4-quinolyl)methyl) groups yielded the most effective thymine-recognizing Zn²⁺ -cyclen complexes [J. Am. Chem. Soc., 121 (1999) 5426]. The present study was undertaken to find causes of the bis(aromatic) ring effect by X-ray crystal structure analysis and NMR studies. The crystal structure of the Zn²⁺ -bis((1-naphthyl)methyl)-cyclen complex with a deprotonated 1-methylthymine (1-MeT) failed to show the anticipated evidence for the double ~ - ~ stacking interactions between the two naphthalenes and the Zn 2+ -bound 1-MeT m (1-MeT m =N(3')-deprotonated 1-MeT). Crystal data: formula C₃₆ H₄₇ N₇ O₇ Zn, M r =755.19, monoclinic, space group P2₁/ c (No. 14), a =15.438(2) Å, b =14.093(3) Å, c =16.726(2) Å, g =90.53(1) V =3638.7(8) Å 3 Z =4, R =0.035, R _w =0.049. However, the ¹H NMR studies of Zn²⁼ -bis((4-quinolyl)methyl)-cyclen with 1-MeT in varying H₂O/CH₃ CN solution showed increasing upfield shifts of Me(5') and H(6') of the Zn²⁺ -bound 1-MeT in more aqueous media, indicating that the double intercalation with the two quinolines became more significant in more protic environments. We conclude that the double ~ - ~ stacking effect accounts for the enhanced recognition of thymine base by the appended bis((1-naphthyl)methyl) or bis((4-quinolinyl)methyl) groups.     

2-乙基己醇萃取-原子吸收光谱法测定微量镓

在７．０ｍｏｌ／Ｌ盐酸介质中,在抗坏血酸存在下,用２－乙基己醇萃取试样溶液中的酸性铬蓝Ｋ－镓的络合物,然后用３０ｇ／Ｌ的硫脲将络合物反萃取到水相中,用ＦＡＡＳ法测定镓,据此建立了萃取反萃取－ＦＡＡＳ法测定微量镓的新方法。方法线性范围为０～６０．０ｍｇ／Ｌ,灵敏度为０．２８ｍｇ／Ｌ／１％,已用于铝酸钠溶液中微量镓的测定。     

Electronic absorption spectra of charge-transfer complexes and effects of substituents in radical cations

The effects of X substituents on the energies of charge-transfer bandshv _CT in electronic absorption spectra of charge-transfer complexes of π-, n-, or σ-donors (DX) with π- or σ-acceptors (A) as well as on the ionization potentialsI _D of individual DX molecules are described by the equationhv _CT(l _D)=a +bσ₁ +cσ _R ⁺ +dσ_α. When DX and A are fixed, the inductive (bσ₁), resonance (cσ _R ⁺ ), and polarization (dσ_α) contributions tohv _CT andI _D are virtually identical. The electronic structure of the D^.+X donor component of the compact [A^.−, D^.+X] radical-ionic pair in a solution is similar to that of the radical cation generated upon photoionization of the individual DX molecule in the gaseous phase. Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 6, pp. 1002–1006, June, 2000.