Halogen bond between hypervalent halogens YF3/YF5 (Y=Cl,Br, I) and H2X (X= O,S, Se)

ABSTRACT

The complexes of H₂X (X?=?O, S, Se) with hypervalent halogens YF₃ and YF₅ (Y?=?Cl, Br, I) have been studied. The σ-hole on the Y atom participates in a halogen bond with the lone pair on the chalcogen atom. In addition, some secondary interactions coexist with the halogen bond in most complexes. The interaction energy correlates with the nature of both X and Y atoms. In most cases, the complex is more stable for the heavier Y atom and the lighter X atom. Of course, there are some exceptions in H₂X···YF₃. YF₃ forms a more stable complex with H₂X than does YF₅. These complexes are dominated by electrostatic interaction and the halogen bond involving H₂S and H₂Se exhibits some covalent character.

Halogen bond plays an important role in chemical reactions and multivalent halogens can regulate chemical reactions by participating in a halogen bond. Thus we compare the effect of the chalcogen electron donor on the strength and nature of halogen bonding involving multivalent halogens.     

不同浓度的尾砂胶结充填体破坏过程 声发射特性试验研究*

制备了3种不同质量浓度的充填体试件，进行了单轴压缩声发射试验，分析了不同浓度的充填体力学特性，重点研究了试件破坏过程中的声发射振铃计数、声发射累计撞击数与声发射累计能量的比值(r值)、主频及其相对高频信号激增响应系数特征。研究表明：随着浓度的增加，充填体的峰值强度与弹性模量呈增大趋势，充填体中出现的声发射累计振铃计数越多；r值先升高再持续减小到一个较低值，随着外载荷的增加，进入缓慢升高阶段，峰值前均保持在该阶段。充填体破裂前兆信息在声发射信号主频分布中呈现主频段增多现象，表现为由加载初期的1~2个主频段，在临界主破裂时增多到3~5个主频段；且随着浓度的增加，声发射信号主频频段分布越宽，声发射相对高频信号(160~180 kHz)的激增响应系数呈递减趋势。以上特征可为不同浓度的尾砂胶结充填体稳定性监测、预测提供依据。     

运用三维离散元技术模拟落锤撞击下奥克托今颗粒的点火燃烧过程

炸药颗粒的点火燃烧过程一直是人们关注的热点问题。近年来，三维离散元技术在中尺度观测颗粒材料的动力学过程中拥有显著优势。炸药燃烧属于颗粒材料的反应动力学，运用三维离散元技术(DM3)可以有效地观测炸药燃烧传播的过程。以奥克托今(HMX)颗粒为例，本文成功模拟并观测到了HMX颗粒的燃烧反应程度，确定了颗粒开始燃烧反应的时间，以及燃烧反应传播的时间。同时，结合落锤冲击颗粒的三维图像以及其表观压强和放热功率，得到了HMX颗粒燃烧反应、燃烧传播的整个反应动力学过程，包括颗粒在冲击加载下碎化塑性变形的过程，颗粒燃烧反应放热的过程，落锤回弹颗粒喷射的过程等。同时，进一步说明了尖顶颗粒更利于颗粒点火，平顶颗粒有抑制颗粒点火的能力。     

Synthesis of flower-like WS2 by chemical vapor deposition

Flower-like tungsten disulfide (WS₂) with a diameter of 5-10 μm is prepared by chemical vapor deposition (CVD). Scanning electron microscopy (SEM), energy dispersive spectrometer (EDS), Raman spectroscopy, and ultraviolet-visible (UV-vis) spectroscopy are used to characterize its morphological and optical properties, and its growth mechanism is discussed. The key factors for the formation of flower-like WS₂ are determined. Firstly, the cooling process causes the generation of nucleation dislocations, and then the "leaf" growth of flower-like WS₂ is achieved by increasing the temperature.     

Infinite family of transmission irregular trees of even order

Distance between two vertices is the number of edges in a shortest path connecting them in a connected graph $G$. The transmission of a vertex $v$ is the sum of distances from $v$ to all the other vertices of $G$. If transmissions of all vertices are mutually distinct, then $G$ is a transmission irregular graph. It is known that almost no graphs are transmission irregular. Infinite families of transmission irregular trees of odd order were presented in Alizadeh and Klav?ar (2018). The following problem was posed in Alizadeh and Klav?ar (2018): do there exist infinite families of transmission irregular trees of even order? In this article, such a family is constructed.     

Synthesis and antimycobacterial activity of purine conjugates with (S)-lysine and (S)-ornithine

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The maximum multiplicity of the largest k-th eigenvalue in a matrix whose graph is acyclic or unicyclic

Given a graph $G$ we are interested in studying the symmetric matrices associated to $G$ with a fixed number of negative eigenvalues. For this class of matrices we focus on the maximum possible nullity. For trees this parameter has already been studied and plenty of applications are known. In this work we derive a formula for the maximum nullity and completely describe its behavior as a function of the number of negative eigenvalues. In addition, we also carefully describe the matrices associated with trees that attain this maximum nullity. The analysis is then extended to the more general class of unicyclic graphs. Further our work is applied to re-describing all possible partial inertias associated with trees, and is employed to study an instance of the inverse eigenvalue problem for certain trees.     

Oxidative dehydrogenation of n-octane over a vanadium–magnesium oxide catalyst: Influence of the gas hourly space velocity

Oxidative dehydrogenation (ODH) of n-octane was carried out over a vanadium–magnesium oxide catalyst in a continuous flow fixed bed reactor. The catalyst was characterized by ICP–OES, powder XRD and SEM. The catalytic tests were carried out at different gas hourly space velocities (GHSVs), viz. 4000, 6000, 8000, and 10,000 h^?1. The best selectivity for octenes was obtained at the GHSV of 8000 h^?1, while that for C8 aromatics was attained at the GHSV of 6000 h^?1 at high temperatures (500 and 550 °C). The catalytic testing at the GHSV of 10,000 h^?1 showed the lowest activity, while that at the GHSV of 4000 h^?1 consistently showed the lowest ODH selectivity. Generally, the best ODH performance was obtained by the catalytic testing at the GHSVs of 6000 and 8000 h^?1. No phasic changes were observed after the catalytic testing.     

New lower bounds on the radius of spatial analyticity for the KdV equation

The radius of spatial analyticity for solutions of the KdV equation is studied. It is shown that the analyticity radius does not decay faster than $t^{?1/4}$ as time t goes to infinity. This improves the works of Selberg and da Silva (2017) [30] and Tesfahun (2017) [34]. Our strategy mainly relies on a higher order almost conservation law in Gevrey spaces, which is inspired by the I-method.