Identifying aspirin polymorphs from combined DFT-based crystal structure prediction and solid-state NMR

A combined experimental and computational approach was used to distinguish between different polymorphs of the pharmaceutical drug aspirin. This method involves the use of ab initio random structure searching (AIRSS), a density functional theory (DFT)-based crystal structure prediction method for the high-accuracy prediction of polymorphic structures, with DFT calculations of nuclear magnetic resonance (NMR) parameters and solid-state NMR experiments at natural abundance. AIRSS was used to predict the crystal structures of form-I and form-II of aspirin. The root-mean-square deviation between experimental and calculated ¹H chemical shifts was used to identify form-I as the polymorph present in the experimental sample, the selection being successful despite the large similarities between the molecular environments in the crystals of the two polymorphs.     

Boundedness of semilinear Duffing equations at resonance in a critical situation

In this paper, we propose a sufficient and necessary condition for the boundedness of all the solutions for the equation $\ddot{x}+n^{2}x+g(x)=p(t)$ with the critical situation that $|{\int }_0^{2\pi }p(t)e^{?int}dt|=2|g(+\infty )?g(?\infty )|$ on g and p, where $n\in {\mathbb{N}}^{+}$, $p(t)$ is periodic and $g(x)$ is bounded.     

Gas-phase 21Ne NMR studies and the nuclear magnetic dipole moment of neon-21

Gas-phase ²¹Ne nuclear magnetic resonance spectra were measured at the natural abundance of ²¹Ne isotope for samples consisting of pressurized neon up to 60 bar at room temperature and applying the magnetic field of the strength B₀ = 11.7574 T. It showed that the nuclear magnetic resonance frequency is linearly dependent on the density of gaseous neon. The resonance frequency was extrapolated to the zero-density point, and it permitted the determination of the ²¹Ne nuclear magnetic moment, μ(²¹Ne) = 0.6617774(10) μ_N. The present value of μ(²¹Ne) is not influenced by the bulk magnetic susceptibility of neon and interactions between neon atoms; therefore, it is more precise and reliable than the previous result obtained for μ(²¹Ne).     

PtII-Catalyzed Hydroxylation of Terminal Aliphatic C(sp3)−H Bonds with Molecular Oxygen

The practical application of Shilov-type Pt catalysis to the selective hydroxylation of terminal aliphatic C−H bonds remains a formidable challenge, due to difficulties in replacing Pt^IV with a more economically viable oxidant, particularly O₂. We report the potential of employing FeCl₂ as a suitable redox mediator to overcome the kinetic hurdles related to the direct use of O₂ in the Pt reoxidation. For the selective conversion of butyric acid to γ-hydroxybutyric acid (GHB), a significantly enhanced catalyst activity and stability (turnover numbers (TON)>30) were achieved under 20 bar O₂ in comparison to current state-of-the-art systems (TON<10). In this regard, essential reaction parameters affecting the overall activity were identified, along with specific additives to attain catalyst stability at longer reaction times. Notably, deactivation by reduction to Pt⁰ was prevented by the addition of monodentate pyridine derivatives, such as 2-fluoropyridine, but also by introducing varying partial pressures of N₂ in the gaseous atmosphere. Finally, stability tests revealed the involvement of Pt^II and FeCl₂ in catalyzing the non-selective overoxidation of GHB. Accordingly, in situ esterification with boric acid proved to be a suitable strategy to maintain enhanced selectivities at much higher conversions (TON>60). Altogether, a useful catalytic system for the selective hydroxylation of primary aliphatic C−H bonds with O₂ is presented.     

Directing-Group-Free C7-Alkylations of N-Alkylindoles Mediated by Cationic Zirconium Complexes: Role of Brønsted Acid for Catalytic Manifold

Highly position selective alkylations of N-alkylindoles at C7-positions have been enabled by cationic zirconium complexes. The strategy provides a straightforward access to install alkyl groups at C7-positions of indoles without a complex directing group. Mechanistic studies provided support for the importance of Brønsted acids in the catalytic manifold.     

利用HFC网络开展VoIP业务

本文首先介绍了VoIP的原理、相关协议．然后介绍了VoIP业务在HFC网络应用的业务环境和体系结构。并对其中的功能实体进行描述和说明。最后介绍一个具体的业务实例。     

基于SAA7114H的视频图象采集系统的设计

介绍一种高度集成并具有广泛通用性的视频图象信号采集系统。系统的开发采用了功能强大的视频解码芯片SAA7114H和可编程逻辑门阵列器件(FPGA)，并考虑了在线编程的模式。文中给出了YUV色彩空间与RGB色彩空间的转换公式，经验证效果很好。在实际应用中，该系统作为前端图象采集部分取得了良好的效果。     

基于FPGA的CAVLC编解码器设计与实现

H．264标准在基本档次和扩展档次中采用CAVLC熵编码，完成对变换系数残差块的编码。提出一种基于FPGA的H．264标准的CAVLC编解码器，程序代码用verilog硬件描述语言编写，并在QuartusⅡ中进行了仿真验证，可以实现对每个残差块数据的编解码并将其按照宏块光栅扫描的顺序输出到存储器，因此适合于嵌入在最终的码流中。仿真结果表明此CAVLC编解码器达到H．264标准中基本档次和扩展档次level3．0的性能要求。     

SIP协议在VoIP终端的设计和实现

SIP是下一代网络中的重要协议,而基于SIP协议的VoIP业务已经对传统话音业务形成了重要的威胁,并成为各大运营商竞争的重点业务之一.概述了VoIP业务的发展现状,介绍了SIP协议的实体、消息机制以及它所提供的业务,通过对SIP协议的原理及工作流程的分析,论证了其在实现一个VoIP系统中的优势,在此基础上设计并实现了一个基于SIP协议的VoIP终端.