分子轨道图形理论中对称轴定理

本文试图以浅显明确的形式描述对称轴定理，使之能与对称面定理相媲美，并对对称轴定理作一定的扩展，给出分子轨道构造定理。     

Computer generation of chemical structures from known fragments

The interactive generation of chemical structures from given fragments is described and discussed. It is implemented as a part of our expert system CARBON, based on C-13 NMR spectra. As it is designed, this program can also be a useful tool in the structure elucidation process when information on parts of the structure is obtained by other means (IR, mass and other spectrometries, chemical analysis, other relevant information). The topological characteristics of candidate fragments are first chosen interactively and then the elements are connected in all topologically possible ways. In the following step, the topological building blocks are substituted by chemical structural fragments resulting in a set of all chemical structures consistent with the input information.     

Synthesis of Nickel Supported Catalysts for Hydrogen Production by Sol-Gel Method

SiO₂ and Al₂O₃ supported Ni catalysts were synthesized in the form of xerogels: the SiO₂ based materials were prepared starting from Ni propionate or glycolate salts and reacting them with tetraethoxysilane (TEOS) in propionic acid, Si(ethylene glycolate) or sodium silicate. The Al₂O₃ supported catalysts were prepared similarly from Ni propionate salts with Al iso-propoxide salts. Narrow metal particles and strong metal support interactions are observed in the sol-gel catalysts. The metal dispersion was higher for Al₂O₃ based materials than the SiO₂ ones and it deeply depends on the Ni precursor for the silica supported Ni. Wet impregnated oxides with similar Ni loading have higher metal surface area than those from sol-gel processing. The influence of surface differences on the catalytic activity of the materials was studied following the CH₄ and CO₂ reaction in dry reforming conditions by pulse reaction tests.     

铂电极上溶液酸碱性的电位溶出法响应

提出了一个广谱测定强酸、强碱溶液浓度的方法。用铂电极作工作电极，电位溶出法对溶液酸碱性产生响应。通过调节沉积时间和沉积电位，利用电位溶出法可以检测溶液酸、大致 的浓度范围为2．5mol/L H^ -1.0mol/L OH^-。详细研究了不同测定范围的实验条件，以及溶出过程的响应机理。在不同酸碱性溶液中电沉积产生的氢吸附于电极表面，溶出过程中被溶液中的氧氧化成氢离子，从而产生电位平台。该平台的出现还与随后的电极表面金属／金属氧化物电对电位值有关。     

Band structure of even and ions of odd polyenes

The analysis of experimental data for singlet transitions (E _n) of even polyenes (I), cations (II) and anions (III) of odd polyenes show that for infinite chains E (I)/E (II)=E (I)/E (III) = 2:1. It is shown that the energy gap is equal for the three systems. In cases (II) and (III) there is a level (NBMO) in the gap which is vacant in (II) and occupied in (III). That is why the first optical transition in (II) and (III) depends on the semiwidth of the gap.     

反胶束法合成氧化锌微晶及其荧光特性

0引言材料的结构(微结构)、尺寸和形貌等因素对其特性及其实际应用具有重要的影响。对无机材料特别是氧化物半导体进行结构控制的研究近年来引起了人们极大的关注。氧化锌作为一种宽带隙(3.2eV)半导体材料,可广泛应用于压电材料、气体传感器、橡胶添加剂和光学器件等领域,而且还因其在室温下可产生激射现象使其成为纳米光学材料研究领域中的一大热点[1￣6]。目前,除了传统的固相-气相(V S)反应外,用于氧化锌微晶的制备方法主要有共沉淀法[7]、多羟基化合物水解法[8]、有机金属气相沉积法[9￣12]和水热法[13]等。通过选择不同的制备方法和…     

Three-dimensional aromaticity in deltahedral boranes and carboranes

Methods derived from topology and graph theory indicate that the deltahedral boranes B _n H _n ^2– and the corresponding carboranes C₂B_n–2H _n (6 n 12) may be regarded as three-dimensional delocalized aromatic systems in which surface bonding and core bonding correspond to -bonding and -bonding, respectively, in planar polygonal two-dimensional hydrocarbons CinnH _n ^(n–6)+ (n=5/7). The two extreme types of topologies which may be used to model core bonding in deltahedral boranes and carboranes are the deltahedral (D _n ) topology based on the skeleton of the underlying deltahedron and the complete (K _n ) topology based on the corresponding complete graph. Analyses of the Hoffmann-Lipscomb LCAO extended Hückel computations, the Armstrong—Perkins—Stewart self-consistent molecular orbital computations, and SCF MOab initio GAUSSIAN-82 computations on B₆H₆ ^2– indicate that the approximation of the atomic orbitals by the sum of the molecular orbitals, as is typical in modernab initio computations, leads to significantly weaker apparent core bonding approximated more closely by deltahedral (D _n ) topology than by complete (K _n ) topology.This work was presented at the Workshop The Modern Problems of Heteroorganic Chemistry sponsored by the A. N. Nesmeyanov Institute of Organoelement Compounds of the Russian Academy of Sciences (May 8–13, 1993).Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 8, pp. 1353–1360, August, 1993.     

Complete graph conjecture for inner-core electrons: homogeneous index case

The complete graph conjecture that encodes the inner-core electrons of atoms with principal quantum number n >or= 2 with complete graphs, and especially with odd complete graphs, is discussed. This conjecture is used to derive new values for the molecular connectivity and pseudoconnectivity basis indices of hydrogen-suppressed chemical pseudographs. For atoms with n = 2 the new values derived with this conjecture are coincident with the old ones. The modeling ability of the new homogeneous basis indices, and of the higher-order terms, is tested and compared with previous modeling studies, which are centered on basis indices that are either based on quantum concepts or partially based on this new conjecture for the inner-core electrons. Two similar algorithms have been proposed with this conjecture, and they parallel the two "quantum" algorithms put forward by molecular connectivity for atoms with n > 2. Nine properties of five classes of compounds have been tested: the molecular polarizabilities of a class of organic compounds, the dipole moment, molar refraction, boiling points, ionization energies, and parachor of a series of halomethanes, the lattice enthalpy of metal halides, the rates of hydrogen abstraction of chlorofluorocarbons, and the pED(50) of phenylalkylamines. The two tested algorithms based on the odd complete graph conjecture give rise to a highly interesting model of the nine properties, and three of them can even be modeled by the same set of basis indices. Interesting is the role of some basis indices all along the model.