Theory of helicenic hydrocarbons. Part 6: Concealed non-kekuléans

As a contribution to the enumeration of concealed non-Kekuléan helicenes, a construction method is applied to the caseh=14, whereh is the number of hexagons; computerized enumerations are given forh=14 and 15.     

诱导效应指数与含硫含氮的低碳直链有机化合物的标准汽化热

本文利用诱导效应指数建立了含硫含氮的低碳直链有机物的标准汽化热的简单估算方法，我们利用此法计算了一些含硫含氮的直链有机物的标准汽化热，４１个可比较值的相对误差均在５％以内。     

Influence of vanadium doping on the behavior of YBa_2Cu_3O_7-y

YBa2Cu3-xVxO7-y(x=0, 0.1, 0.2, 0.3, 0.4, 0.5 and 0.6) superconductors have been prepared. X-ray diffraction shows that the system remains orthorhombic for all compositions studied, but for x > 0.4 V2O5 was detected as an impurity phase. Substitution of V5+ for Cu2+ occurs in the Cu(2) sites on the Cu(2)-O planes. The introduction of the high valence element, vanadium, produces the extra free-electrons. These electrons recombine with the positive carrier of the system. It makes depression of the mobility and the Hall number of YBa2Cu3-xVxO7-v and also results in a depression of TC.     

连接基团链长度对季铵盐二聚表面活性剂C12-s-C12·2Br在水溶液中胶团化行为的影响

用电导法、稳态荧光法和粘度法研究了二聚表面活性剂C12-s-C12*2Br分子中的连接基团链长度(s=2, 3, 4, 6)对其在水溶液中聚集行为的影响. 实验发现, C12-s-C12*2Br的胶团生成能力远比其单体C12TABr强得多, 前者cmc值较后者降低一个数量级. 胶团聚集数N随表面活性剂浓度c的增大而增大, 其中当s=2时的N值在c=7.7 mmol/L后开始急剧增大. 计算结果表明, 此时胶团形状发生了明显变化, 形成了椭球形的胶团. 粘度测定结果也证实了这一点.     

The Influence of Intermolecular Interactions on Second-Order Susceptibilities of Molecular Crystals: Application to the m-Nitroaniline Crystal

The effects of intermolecular interactions on the second-order susceptibilities (⁽²⁾) of molecular crystals are studied by using a semiempirical quantum–chemical method. These effects are discussed on the basis of the super-molecular approach. The influence of the electrostatic interactions between adjacent unit cells on the tensor components of ⁽²⁾ was modeled by using the technique of cumulative atomic multipole moments (CAMMs).     

The structure of 1-formyl-3-phenyl-Δ-pyrazoline in the gas phase (DFT calculations), in solution (NMR) and in the solid state (X-ray crystallography)

The molecular structure of 1-formyl-3-phenyl-Δ²-pyrazoline was determined by X-ray crystallography (triclinic, P-1). The geometry thus obtained was compared with that obtained by DFT calculations. The GIAO method was used to calculate absolute shieldings, which agree conveniently with those measured by ¹³C and ¹⁵N NMR. The title compound appears to be an essentially planar molecule.     

SYNTHETIC STUDIES ON BLOOD COMPATIBLE BIOMATERIALS 13:A NOVEL SEGMENTED POLYURETHANE CONTAINING PHOSPHORYLCHOLINE STRUCTURE:SYNTHESIS,CHARACTERIZATION AND BLOOD COMPATIBILITY EVALUATION

A new phosphorylcholine, (6-hydroxy) hexyl-2-(trimethylammonio) ethyl phosphate (HTEP), was synthesized andcharasterized. Segmented polyurethane (SPU) containing phosphorylcholine structure was synthesized based ondiphenylmethane diisocyanate (MDI), soft segment polytetramethylene glycol (PTMG) and HTEP, with 1,4-butanediol (BD)as a chain extender. The existence of phosphorylcholine structure on the surface of SPU was revealed by attenuated totalreflectance Fourier transform infrard spectroscopy (ATR-FTIR), X-ray photoelectron spectroscopy (XPS) and water contactangle measurements. The blood compatibilities of the polymers were evaluated by hemolytic testing and a platelet-richplasma (PRP) adhesion experiment, which was viewed by scanning electron microscopy (SEM) with polyurethane as areference. The novel segmented polyurethane containing phosphorylcholine structure showed improved blood compatibility.     

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.     

Crystallochemistry of some new niobium bromides with (Nb6Br18) units: Structures of CsErNb6Br18 and Cs2EuNb6Br18

Two new series of Nb₆ bromides, CsRENb₆Br₁₈ (RE = all the lanthanides excepted Eu and Yb, + Y) (type H ) and M₂RENb₆Br₁₈ (M = Cs, Rb, Tl; RE = Eu, Yb) (type R ) have been isolated. The crystal structures of CsErNb₆Br₁₈ and Cs₂EuNb₆Br₁₈, isotypic with the corresponding chlorides, have been determined by single crystal X-ray diffraction data. The (Nb₆Br₁₈) intra-unit strength is related to the nature and the charge of the counter cation. A comparison between the corresponding chlorides and bromides series, based on the chemical properties and the size of the halogen is discussed.