Expert system for elucidation of structures of organic compounds (ESESOC) - Algorithm on stereoisomer generation

An algorithm for enumeration of stereoisomers due to asymmetric carbon, C=C double bond and so on has been developed. It consists of three steps. The output of stereoisomers can be represented by 2.5-dimensional connection table.

1,1 '-di(tert-butyl)metallocenium cations. The x-ray crystal structures of [M((C5H4Bu)-Bu-t)(2)]PF6 (M = Fe, Co) and [Co((C5H4Bu)-Bu-t)(2)](2)CoCl4

The hexafluorophosphate salts [Fe((C5H4Bu)-Bu-t)(2)]PF6 (1) and [Co((C5H4Bu)-Bu-t)(2)]PF6 (2) crystallize in isotypic structures with centrosymmetric cations which have a staggered (transoid) conformation of the exactly parallel ring Ligands (conformational angle tau = 180 degrees). The tetrachlorocobaltate salt, [CO((C5H4Bu)-Bu-t)(2)](2)CoCl4 (3), contains one almost eclipsed (tau = 140.4 degrees) and one almost staggered (tau = 101.4 degrees) cobaltocenium cation; in both cases, the cyclopentadienyl ring planes are slightly inclined (by alpha = 5.4 degrees and 4.1 degrees, respectively) to give more room to the tert-butyl substituents which are bent away from the metal in all three complexes 1 - 3.

Metal ion and anion coordination in the thiamine-[Pt-II(NO2)(4)](2-) system. Structures of a metal complex, Pt(thiamine)(NO2)(3), and two salts, (H-thiamine)[Pt(NO2)(4)]center dot 2H(2)O and (thiamine monophosphate)(2)[Pt(NO2)(4)]center dot 2H(2)O

Reaction of thiamine or thiamine monophosphate (TMP) with K2Pt(NO2)(4) afforded a metal complex, Pt(thiamine)(NO2)(3) (1), and two salt-type compounds, (H-thiamine)[Pt(NO2)(4)]. 2H(2)O (2) and (TMP)(2)[Pt(NO2)(4)]. 2H(2)O (3), which were structurally characterized by X-ray diffraction. In 1, the square-planar Pt2+ ion is coordinated to the pyrimidine N(1'), a usual metal-binding site, and three NO2- groups. The thiamine molecule exists as a monovalent cation in 1 and a divalent cation in 2 while the TMP molecule is a monovalent cation in 3. In each compound, thiamine or TMP adopts the usual F conformation and forms two types of host-guest-like interactions with anions, which are of the bridging forms, C(2)-H . . . anion . . . pyrimidine-ring and N(4'1)-H(...)anion(...)thiazolium-ring. In 3, there is an additional anion-bridging interaction between the pyrimidine and thiazolium rings of TMP, being of the form C(6')-H . . . anion . . . thiazolium-ring. The salts 2 and 3 show similar hydrogen-bonded cyclic dimers of thiamine or TMP between which the anions are held. Results are compared with those of the other thiamine-platinum complexes. (C) 2001 Elsevier Science B.V. All rights reserved.

Studies on the solution structures of lanthanide(III) complexes of DTPA-BIN by NMR

The solution structures of diamagnetic lanthanide (III) complexes of DTPA-BIN (Ln = La, Y, Lu, Sc) have been investigated by H-1 NMR, C-13 NMR and 2D NMR. For each complex, two or more species of asymmetric conformations with little distinction were identified at room temperature. And their solution structures vary with the radius of the central metals. NMR spectra support the hypothesis that Sc3+ with smaller radius formed an eight-coordinated structure with DTPA-BIN, La3+ with larger radius formed nine- or ten-coordinated structures with DTPA-BIN, and Y (DTPA-BIN) and Lu (DTPA-BIN) had nine-coordinated solution structures. The solution structure of Gd (DTPA-BIN) was obtained from the similarity of radius between Gd3+ and Y3+, which is a nine-coordinated structure formed by three nitrogens, three acetate oxygens, two acetyl oxygens, one water molecule and a gadolinium(III) cation.

Syntheses and crystal structures of novel di- and trinuclear rhodium complexes bridged by pyrazine

Never di- and trinuclear Rh complexes, [Rh-2(PPh3)(4)(H)(4)(Me2CO)(2)(mu -pyz)](ClO4)(2). EtOH and [Rh-3(PPh3),(mu -pyz)(3)](ClO4)(3). EtOH were selectively isolated from the reaction of [Rh(PPh3)(2)(H)(2)(Me2Co)(EtOH)]ClO4 with pyrazine (pyz) in Me2CO and THF, respectively. Their structures were crystallographically characterized.

Effects of the morphologies and structures of light-emitting layers on the performance of organic electroluminescent devices

Organic electroluminescent devices with a structure of ITO/ploy (9-vinylcarbazole)/tris (8-hydroxyquinoline) aluminum (Alq3)/Mg:Ag are fabricated at different substrate temperatures (77, 298, and 438 K) during Alq3 deposition. It is found that the surface morphologies of Alq3 thin films greatly affect the I-V characteristics of the devices by the contact area between metal cathode and light-emitting layer. There is an increase in the luminous efficiency of the devices in the order 77 K < 298 K < 438 K. We attribute this trend to different structures of Alq3 thin films. (C) 2001 American Institute of Physics.

Investigation on moleculare and crystal structures of metal complexes with aminopolycarboxylic acids (VII) - Syntheses and structure determination of Na-3[Hg (I) (edta) C1] center dot 6H(2)O

In this paper we describe the moleculare and crystal structures of the Na-3[Hg( II )(edta)Cl] . 6H(2)O (edta=ethylenediamine-N,N,N',N'-tetraacetate). The crystal data are as follows: orthorhombic, a=8. 083 (2) Angstrom , b=13. 870(3) Angstrom , c=38. 617(5) Angstrom , v=4329. 4 (13) Angstrom(3) , Z=8, Dc= 1. 798 g . cm(-3), mu=5. 564 mm(-1), P(000)=2280, R=0. 0317 and R-w=0. 0731 for 3883 unique reflections. In complex, the complex anion [Hg ( II ) (edta)Cl](3-) has a seven-coordination structure like a mono-capped trigonal-prism (C-2v-MTP) in which the edta(4-) acts as a hexadentate ligand with four O atoms and two N atoms and a Cl- caps a quadrilateral face as a seventh ligand. It can be known that the Hg2+ which has a d(10) electronic structure can form a high-coordinate compound with a hexadentate ligand (edta) because it has a big ionic radius.

Syntheses and crystalline structures of clusters Co-3(CO)(7)(mu(3)-S)(mu, eta(2)-SCNR2)

Through the reaction of Co-2(CO)(8) with four thiuram [R2NC(S)S](2), four new sulfur-capped trinuclear cobalt carbonyl clusters Co-3 (CO)(7) (mu(3)-S) (mu, eta(2)-S* C* NR2) ( I : R = Me; I : R = Et; II : R = i-Pr; IV : NR= -N [GRAPHICS] were prepared and characterized by elementary analysis, IR,H-1 NMR and MS spectroscopy. The crystal structure of the cluster Co-3(CO)(7)(mu(3)-S)[mu, eta(2)-S*C*N (i-Pr)(2)]( III) was determined by X-ray single crystal diffraction method. The crystal of m is monoclinic, belonging to space group P2(1)/n, and the cell parameters are as follows: a = 1, 145 2(2) nm, b = 1. 502 8(3) nm, c = 1, 214 4(2) nmj alpha = 90 degrees, beta = 92, 15(3)degrees, gamma = 90 degrees; V = 2. 088 5(7) nm(3) , Z = 4, F (000) = 1 096, D-c = 1. 747 mg . m(-3), mu = 2. 588 mm(-1), R=0. 040 7, R-w=0. 062 4, The structural analysis shows that cluster II has a pyrimidal Co3S framework and contains a heterocylic bridging bidentate ligand [mu, eta(2)-S* C* N (i-Pr)(2)] linked to the Co2 and Co3 atoms of the cluster by a cobalt-carbon and a cobalt-sulfur bond respectively.

Study of physicochemical properties and active oxygen in structures of layered mixed La4BaCu5-xMxO13+lambda (M = Mn, Co)

Two series of layered mixed oxides La4BaCu5-xMxO13+lambda(M = Mn, Co, x = 0 similar to 5) were prepared and characterized by means of XRD, XPS, O-2-TPD and chemical analysis. The results show that their structures are 5-layered ABO(3) perovskite, and the XPS and O-2-TPD investigation confirms that there exists synergistic effect between Cu ion and M when M ion is doped into the lattice of La4BaCu5O13+lambda,, and the synergistic effect between Mn and Cu is stronger than that of Cu-Co.

Lanthanide coordination polymers with dicarboxylate-like ligands: crystal structures of polymeric lanthanum(III) and terbium(III) complexes with flexible double betaines

Four novel polymeric lanthanide(III) complexes of two new double betaine derivatives have been synthesized and structurally determined. In [{La-2(L-1)(2)(H2O)(9)}(n)]Cl-6n. 2nH(2)O (1) and [{Tb(L-1)(H2O)(4)}(n)]Cl-3n. nH(2)O (2) (L-1 =4,4'-trimethylenedipyridinio-N,N'-diacetate), the lanthanide(III) ions form a two-dimensional layer in which each pair of lanthanide(III) ions is bridged by two syn-anti mu-carboxylato-O,O' groups. Adjacent layers are cross-linked through hydrogen bonds among aqua ligands, lattice water molecules and chloride ions, to form a three-dimensional network. Isomorphous [{Ln(L-1)(H2O)(4)}(n)]Cl-3n. 5nH(2)O (Ln=La, 3; Ln=Tb, 4; L-2=1,3 bis(pyridinio-4-carboxylato)-propane) each contain a centrosymmetric paddle-wheel-like dimeric unit in which each pair of adjacent metal atoms is bridged by four syn-syn mu-carboxylato-O,O' groups that are oriented nearly perpendicular to each other about the metal-metal axis. Neighboring dimeric subunits are bridged by a pair of flexible LL ligands into a polymeric chain. Adjacent chains are inter-linked by hydrogen bonds among aqua ligands, lattice water molecules and chloride ions into a three-dimensional network. (C) 1999 Elsevier Science Ltd. All rights reserved.

Investigation of the structures of the product ions produced via self-CI of acetone

The ion-molecule reactions in acetone were investigated which were induced under the chemical ionization. The structural information of the reaction products were obtained by using collision-induced dissociation (CID) technique performed at ion kinetic energies of 30eV.

Studies on quantitative structure-activity relationship between the structures of derivatives of benzamide and their antiallergic activities

Molecular connectivity index and comparative molecular field analysis (CoMFA) have been applied to the studies of the correlation of the derivatives of benzamide and their antiallergic activities. The results achieved by using CoMFA based on 3D factors are much better than that obtained by using multiple regression analysis based on majorly 2D structural information. The CoMFA results show that the dominant factor which affects activity is steric, whereas electrostatic effect only plays an unimportant role.

Syntheses and structures of Na-2[Zn-II(ida)(2)].7H(2)O and Na-4[Hg-II(nta)(2)].7H(2)O

The title complexes were synthesized and the crystal structures of their salts were determined by single-crystal X-ray structure analyses. Na-2[Zn-I(ida)(2)]. 7H(2)O: Triclinic, P1, a=0.523 4(2) nm, b=0.897 10(10) nm, c=1.069 10(10) nm, alpha=85.910(10)degrees, beta= 76.380(10)degrees, gamma=83.52(2)degrees, V=0.484 2(2) nm(3), Z=1. The complex anion [Zn-I (ida)(2)](2-) has a pseudo-octahedral structure in which the two N atoms: are in a trans configuration. Na-4[Hg-I(nta)(2)]. 7H(2)O: Monoclinic, C-c, a = 1.795 0(4) nm, b = 0.892 9(2)nm, c = 1.575 4(2) nm, beta = 92.78 (3)degrees, V = 2.526 2(9) nm(3), Z = 4. The complex anion [Hg-I (nta)(2)](4-) has a pseudo-bicapped-octahedral structure in which the two N atoms are in a trans configuration.

Crystal Radii and Their Application on the Study of Electronic Structures of LaX(X=N,P,As,Sb)

以Ｐｈｉｌｉｐｓ－ＶａｎＶｅｃｈｔｅｎ理论和晶体光学性质为基础，计算了ＬａＸ（Ｘ＝Ｎ，Ｐ，Ａｓ，Ｓｂ）晶体的离子半径（单位：ｎｍ）：（Ｌａ：Ｎ）为（０．１４１４，０．１２３６），（Ｌａ：Ｐ）为（０．１５１８，０．１４８９），（Ｌａ：Ａｓ）为（０．１５３６，０．１５２６），（Ｌａ：Ｓｂ）为（０．１５８６，０．１６５１）．用ＬＭＴＯ－ＡＳＡ方法对ＬａＸ系列晶体的能带结构进行了计算．所得到的能隙是：ＬａＮ为２．３０ｅＶ，ＬａＰ为２．０５ｅＶ，ＬａＡｓ为１．６６ｅＶ，ＬａＳｂ为１．３４ｅＶ．与实验结果相符．这也证明了作者得到的半径的合理性.

Syntheses of indenyl lanthanide derivatives and the molecular structures of [(C9H7)(2)PrCl(THF)](2) and [(C9H7)(3)La(THF)]

The reaction of anhydrous PrCl3 with Na(C9H7) in 1.2 mole ratio in THF gives [(C9H7)(2)PrCl(THF)](2)1. 1 crystallized in monoclinic system, space group P2(1)/c with a = 7.808(2), b = 17.796(6), c = 14.070(4) Angstrom, beta = 93.97(2)degrees, V= 1950.3(9) Angstrom(3), Dcalcd = 1.63 g/cm(3) and Z = 2. Each Pr ion is surrounded by two indenyl, two Cl and one THF in a roughly trigonal bipyramid arrangement with average Pr-C(ring) and Pr-Cl distances of 2.81 and 2.84 Angstrom. The reaction of LaCl3 with Na(C9H7) in 1:3 mole ratio gives (C9H7)(3)LaTHF 2, which crystallizes in the monoclinic space group P2(1)/a with unit cell constants a = 21.871(8), b = 10.585(3), c = 23.652(7) Angstrom,beta = 114.62(2)degrees, V = 4977.9 Angstrom(3) and Z = 8. (C) 1997 Elsevier Science S.A.