Topochemical models for anti-HIV activity of 1-alkoxy-5-alkyl-6-(arylthio)uracils

Relationship between topochemical indices and anti-HIV-1 (HTLV-III) inhibitory activity of 1-alkoxy-5-alkyl-6-(arylthio)uracils has been studied. Superadjacency, an adjacency-cum-distance-based, topochemical index and Wiener’s, a distance-based, topochemical index were calculated for a set of 36 1-alkoxy-5-alkyl-6-(arylthio)uracils. Resulting data were analyzed and suitable models were developed after identification of the active ranges. Subsequently, a biological activity was assigned to each of the compounds using these models and compared with the reported anti-HIV-1 activity. High accuracy of prediction was observed using these models. Statistical analysis revealed significance of the proposed models as well as a lack of correlation between the topochemical indices employed for the chosen data set.     

极化效应指数与脂肪族胺、醇和醚气相碱性的关系

脂肪族胺、醇和醚的气相质子亲合能(PA)与N, O原子所带电荷(qx)以及烷基的极化效应指数(PEI)的关系可表示为其中a、b、c为系数。回归分析结果表明, 上式较好地表达了脂肪族胺、醇和醚的气相碱性变化规律。     

Substitution with retention in organoboranes and utilization of the phenomenon for a general synthesis of pure enantiomers

Organoboranes, readily available via the hydroboration of unsaturated organic compounds, exhibit a remarkable versatility in their reactions. The boron atom in these organoboranes can be readily converted into a wide variety of organic groups under very mild conditions, providing simple versatile syntheses of organic compounds. Exploration of these substitution reactions reveal that, with rare exceptions, the organoboranes transfer the alkyl group to other elements of synthetic interest with complete retention of stereochemistry. Recently we have discovered a method of synthesizing essentially optically pure organoborane intermediates. These optically active alkyl groups attached to boron can also be transferred with complete retention of optical activity. Consequently, it is now possible to achieve by a rational synthesis the preparation of almost any optically active compound with a chiral center, either R- or S-, in essentially 100% enantiomeric excess.     

Liquid chromatography of benzene derivatives on a porous methacrylate copolymer containing epoxy groups

Summary The retention of benzene derivatives with nonpolar and polar substituents on a porous methacrylate copolymer containing epoxy groups using both nonpolar and polar eluents was investigated. When n-hexane is used as the eluent, the retention of n-alkylbenzenes and polymethylbenzenes is weaker than that of benzene. In the case of benzene derivatives containing polar functional groups their capacity ratios (k) on this porous polymer increases approximately linearly with the increase of the adsorbate molecules dipole moment. The retention characteristics of the methacrylate copolymer were compared with that of a styrene-divinylbenzene copolymer and silica gels with a hydroxylated surface and with a surface modified by chemically bonded alkylsilyl groups.     

Hosoya polynomials of armchair open‐ended nanotubes

For a connected graph G we denote by d(G,k) the number of vertex pairs at distance k. The Hosoya polynomial of G is H(G,x) = ∑_k≥0 d(G,k)x^k. In this paper, analytical formulae for calculating the polynomials of armchair open‐ended nanotubes are given. Furthermore, the Wiener index, derived from the first derivative of the Hosoya polynomial in x = 1, and the hyper‐Wiener index, from one‐half of the second derivative of the Hosoya polynomial multiplied by x in x = 1, can be calculated. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007     

过渡金属乙酰丙酮螯合物的体积排除色谱研究

用定量体积排除色谱方法研究了过渡金属Fe(Ⅲ)、Co(Ⅲ)、Cu(Ⅱ)、Ni(Ⅱ)的乙酰丙酮螯合物在四氢呋喃溶液中的加合和缔合行为。在溶液中乙酰丙酮钴(Ⅲ)以单个螯合物分子的形式存在,乙酰丙酮铜(Ⅱ)和乙酰丙酮铁(Ⅲ)与溶剂加合生成加合物,乙酰丙酮铁(Ⅲ)除加合物外还存在缔合度为2-10的多分散缔合物,乙酰丙酮镍(Ⅱ)水合物在四氢呋喃中产生了加合交换作用,同时存在缔合度为6左右的缔合物。色谱数据给出了螯合物、加合物及缔合物     

Resistance distance and Laplacian spectrum

The resistance distance r _ij between two vertices v _i and v _j of a (connected, molecular) graph G is equal to the resistance between the respective two points of an electrical network, constructed so as to correspond to G, such that the resistance of any two adjacent points is unity. We show how the matrix elements r _ij can be expressed in terms of the Laplacian eigenvalues and eigenvectors of G. In addition, we determine certain properties of the resistance matrix R=||r _ij ||. AcknowledgementsThis research was supported by the Natural Science Foundation of China and Fujian Province, and by the Ministry of Sciences, Technologies and Development of Serbia, within Project no. 1389. The authors thank Douglas J. Klein (Galveston) for useful comments.     

Elektronenlokalisierung im Grundzustand und in angeregten Zuständen Pars-Orbital-Methode, 12. Mitt

UsingGleason's theorem the pars orbital concept is developed for excited states of conjugated systems described by CI-methods. A significance index is introduced to evaluate different patterns of fragmentation. The usefulness of this approach is illustrated for butadiene, biphenyl, naphthalene, and azulene.

11. Mitt.:H. Karpf, O. E. Polansky undM. Zander, Tetrahedron Lett.1978, 2069.     

硫醇的分子连接性指数与气相色谱保留值

硫醇的分子连接性指数与气相色谱保留值赵邦屯王利亚（洛阳师专化学系洛阳４７１０２２）关键词硫醇分子连接性指数气相色谱保留值中图分类号Ｏ６５７．７１有机化合物的色谱保留行为与其结构之间的定量关系研究一直是物理化学、分析化学和生物化学的研究对象之一。长期以...