RBa_2Cu_4O_8(R=Dy,Ho,Er,Tm,Yb)和Y_2Ba_4Cu_7O_(14.3)的化学键参数计算

使用复杂晶体上化学键理论计算了 RBa2 Cu4 O8(R=Dy,Ho,Er,Tm ,Yb)和 Y2 Ba4 Cu7O14 .3 的化学键参数 .结果表明 ,Cu O链上的 Cu O键共价性大于它们在 Cu O2 面的共价性 .当金属元素与氧形成五配位时 ,其共价性的数值大于这些元素在六配位时的情形

Bond covalencies in R2BaCuO5 (R = Sm, Gd, Dy, Ho, Y, Er, Tm, Yb, Lu)

Bond covalencies in R2BaCuO5 (R = Sm, Gd, Dy, Ho, Y, Er, Tm, Yb, Lu) were calculated by means of a semiempirical method. This method is the generalization of the dielectric description theory of Phillips-Van Vechten-Levine-Tanaka scheme. The present paper presents the formula concerning the decomposing of complex crystals which are usually anisotropic systems into the sum of binary crystals which are isotropic systems. It can be seen that although the bond covalency is related to many physical quantities, it is mainly influenced by bond valence or bond charge, and a higher bond valence will produce higher bond covalency.

Structural analysis of nonlinearities of Ca4ReO(BO3)(3) (Re = La, Nd, Sm, Gd, Er, Y)

From the chemical bond viewpoint, second-order nonlinear optical (NLO) tensor coefficients of the family of new oxoborates Ca4ReO(BO3)(3) (CReOB, Re = La, Nd, Sm, Gd, Er, and Y) have been theoretically predicted. The d(11) tensor coefficient of CReOB is predicted to be -11 d(36)(KDP), which is the largest d(ij) tensor that has been found in borate crystals. From the structural characteristic of CReOB, we find the isolated BO33- clusters play a dominant role in contributions to the total nonlinearity, and the largest d(11) tensor of CReOB-type crystals is also ascribed to these BO33- clusters. We also find the NLO property of this family does not change dramatically for different rare-earth elements. The details of the calculation of CGdOB only are presented.

The use of half-sandwich iridium dithiolate and diselenolate complexes, Cp*Ir(L)(ER)(2) (L = CO, PMe3, PPh3; ER = SPh, SePh, SeMe), for the synthesis of heterodimetallic compounds. The molecular structure of Cp*Ir(CO)(mu-SePh)(2)[Mo(CO)(4)]

Carbonyl-iridium half-sandwich compounds, Cp*Ir(CO)(EPh)(2) (E = S, Se), were prepared by the photo-induced reaction of Cp*Ir(CO)(2) with the diphenyl dichalcogenides, E2Ph2, and used as neutral chelating ligands in carbonylmetal complexes such as Cp*Ir(CO)(mu-EPh)(2)[Cr(CO)(4)], Cp*Ir(CO)(mu-EPh)(2)[Mo(CO)(4)] and Cp*Ir(CO)(mu-EPh)(2)[Fe(CO)(3)], respectively. A trimethylphosphane - iridium analogue, Cp*Ir(PMe3)(mu-SeMe)(2)[Cr(CO)(4)], was also obtained. The new heterodimetallic complexes were characterized by IR and NMR spectroscopy, and the molecular geometry of Cp*Ir(CO)(mu-SePh)(2)[Mo(CO)(4)] has been determined by a single crystal X-ray structure analysis. According to the long Ir...Mo distance (395.3(1) Angstrom), direct metal-metal interactions appear to be absent. (C) 1998 Elsevier Science S.A. All rights reserved.

The bond ionicity in RBa2Cu3O7 (R=Pr, Sm, Eu, Gd, Dy, Y, Ho, Er, Tm)

RBa2Cu3O7 (R = Pr, Sm, Eu, Gd, Dy, Y, Ho, Er, Tm) has been studied using complex chemical bond theory. The results indicated that with the decreasing of R radius, the ionicities for all considered types of bond decrease. This is in good agreement with the experimental fact that T-c decreases with the decreasing of R radius. PrBa2Cu3O7 with no Ba-site Pr in this calculation is also predicted to be a superconductor. This supports the conclusion obtained by Blackstead et al. The ionicity for each bond obeys the following order: Ba-O > R-O > Cu(2)-O(1) > Cu(2)-O(2,3) > Cu(1)-O(4) similar to Cu(1)-O(1).

Ni~(2+)和Er~(3+)在固体中的电子云扩大效应计算

应用介电描述的复杂晶体化学键理论，给出计算Ni2+和Er3+在固体中的电子云扩大效应的新方法.

Ln(η~6-m-C_6H_4Me_2)(AlCl_4)_3,(Ln=Pr,Er)的合成及Pr配合物的晶体结构

ＬｎＣｌ３（Ｌｎ＝Ｐｒ，Ｅｒ）与ＡｌＣｌ３在二甲苯中反应，合成了η６－（ｍ－Ｍｅ２Ｃ６Ｈ４）Ｌｎ（ＡｌＣｌ４）３这两个新配合物并对其进行了元素分析、红外光谱和质谱的表征。测定了Ｐｒ配合物的晶体结构。该配合物具有扭曲的五角双锥几何构型。二甲苯和一个氯原子处于两个顶点，Ｐｒ配合物属单斜晶系，空间群Ｐ２１／ｎ，晶胞参数为ａ＝９．８７０（３），ｂ＝１６．７９４（８），ｃ＝１６．０２５（７），β＝９４．４０（３）°，Ｖ＝２６４８．５１３，Ｚ＝４。平均Ｐｒ－Ｃ为２．９５（２）。

二(2,4,4-三甲基戊基)膦酸萃取Er(Ⅲ)的动力学

用新型恒界面池法首次研究了二（２，４，４－三甲基戊基）膦酸在盐酸介质中萃取Ｅｒ（Ⅲ）的动力学，测定了流体线性流速、有机相浓度、水相浓度和酸度、温度及界面面积等因素对萃取速率的影响，提出其速率方程，求出萃取反应的活化能，并对萃取反应机理进行了探讨.

Synthesis, crystal structure and magnetic properties of a series of polymeric lanthanoid-copper complexes [Ln(2)Cu(3){O(CH2-CO2)(2)}(6)].nH(2)O (Ln=La, Nd, n=9; Ln=Er, n=6)

The reaction of diglycolic acid, O(CH2CO2H)(2), with Cu(NO3)(2) . H2O and lanthanoid nitrate hydrate produces a series of novel Ln-Cu mixed metal complexes, [Ln(2)CU(3){O(CH2CO2)(2)}(6)]. nH(2)O (Ln = La, Nd, n = 9; Ln = Er, n = 6), which have been characterized by elemental analysis, i.r. spectroscopy, magnetic measurements and X-ray crystallography. The Ln(3+) and Cu2+ ions are connected by the carboxylate groups of the ligands, resulting in the formation of a complicated network.

YAG：Er晶体中的自饱和跃迁和激光波长红移

用提拉法生长出ＹＡＧ：Ｅｒ晶体，测定和分析了晶体的晶胞参数。讨论了￣２Ｈ＿（１１／２），￣４Ｓ＿（３／２），￣４Ｆ＿（９／２）能级的发光与猝灭，￣４Ｉ＿（１１／２）→￣４Ｉ＿（１３／２）自饱和跃迁的变化规律及激光波长红移的有关因素。

SYNTHESES AND MOLECULAR-STRUCTURE OF (C8H8)LN(2,4-C7H11)THF (LN=ND, ER)

LnCl3 (Ln = Nd, Er) reacts with K2C8H8 to yield the complex (C8H8)LnCl.2THF, which reacts with K(2,4-C7H11) (2,4-C7H11 = 2,4-dimethylpentadienyl) to form (C8H8)Ln(2,4-C7H11).THF. The compound (C8H8)Nd(2,4-C7H11).THF(1) crystallizes from the mixed solvent

SYNTHESES AND CRYSTAL-STRUCTURE OF -(ETA-5C5H5)3LN.OC4H8 (LN=CE, ER)

Tricyclopentadienyl cerium tetrahydrofuranate (THF) was prepared by the reaction of (NH4)2Ce(NO3)6 with sodium cyclopentadienide(C5H5Na) in THF at molar ratio of 1:6 to give a brown crystal of (eta5-C5H5)3Ce.OC4H8; tricyclopentadienyl erbium tetrahydrofur

SYNTHESES AND CRYSTAL-STRUCTURES OF (ETA-5-C5H5)3LN(THF) (LN=CE, ER)

Brown crystalline tricyclopentadienyl cerium tetrahydrofuranate (THF) complex (eta5-C5H5)3Ce(THF) was prepared by the reaction of (NH4)2Ce(NO3)6 with sodium cyclopentadienide (C5H5Na) in THF at molar ratio of 1:6. ErCl3.4THF reacts with potassium cyclooct

(η~5-C_5H_5)_3Ln·OC_4H_8(Ln=Ce,Er)的合成及晶体结构

用无水硝酸铈铵[(NH_4)_2Ce(NO_3)_6]与环戊二烯钠(C_5H_5Na)在四氢呋喃中按1:6摩尔比反应,得到(η~5-C_6H_5)_3Ce·OC_4H_8;用ErCl_3·nTHF与环辛二烯钾(C_8H_(11)K)按等摩尔比于-78℃反应,升至室温,再按1:2摩尔比加入C_5H_5Na,得到了(η~5-C_5H_5)_3Er·OC_4H_8.两配合物晶体结构测定结果表明都属单斜晶系P2_(1/n)空间群.Ce配合物与已测定过的(η~5-C_5H_5)_3Ln·OC_4H_8(Ln=La,PrNd,Gd,Dy,Y,Lu)的晶体结构不是同构物:而Er配合物则是同构物.Ce配合物中的Ce—O、Ce—Cent(环戊二烯环中心)和平均Ce—C(η~5)键长不符合镧系收缩规律,而Er配合物的键长符合.这说明在(η~5-C_5H_5)_3Ln·OC_4H_8同构系列中在Ce和Dy有两个断点,但不存在所谓的“钆断现象”,因为Y,Er,Lu配合物的Ln—O和Ln—C(η~5)和Ln—Centroid距离不大于Gd的相应值.