Transition metal-catalyzed synthesis of pyrroles from dienyl azides

A range of 2,5-disubstituted and 2,4,5-trisubstituted pyrroles can be synthesized from dienyl azides at room temperature using catalytic amounts of ZnI2 or Rh2(O2CC3F7)4.     

Dynamic SIMS ion microscopy imaging of individual bacterial cells for studies of isotopically labeled molecules

A CAMECA IMS-3f SIMS ion microscope instrument capable of 500 nm spatial resolution was used for imaging single bacterial cells in the soil treated with ¹³C-labeled phenol in desired treatments. After formaldehyde fixation, the soil samples containing bacterial cells were smeared on the silicon substrate. The O₂⁺ primary ion beam was used for the detection of negative secondary ions. Images of individual bacterial cells were recorded on a CCD camera in masses 24, 25, 26, and 27 signals. The respective mass images represented contributions from the molecular ions of interest, for example ²⁴(¹²C₂)⁻, ²⁵(¹³C¹²C)⁻, ²⁶(¹²C¹⁴N)⁻, ²⁷(¹³C¹⁴N)⁻, as well as interfering mass species associated with a particular mass. However, in cells treated with ¹³C-labeled phenol the enhancement of signals in masses 25 and 27 images due to increased signals of ²⁵(¹³C¹²C)⁻ and ²⁷(¹³C¹⁴N)⁻, respectively, unequivocally indicated the presence of ¹³C-labeled phenol in bacterial cells in direct comparison to the samples treated only with unlabeled phenol. The ratio images of masses 25/24 and 27/26 from individual cells revealed a cell-to-cell heterogeneity in the labeling with ¹³C-phenol. This study indicates that the ion microscope can be applied effectively for studies of labeled molecules in microbiology and biogeochemistry.     

A Comprehensive Review on the Techniques for Extraction of Bioactive Compounds from Medicinal Cannabis

Cannabis is well-known for its numerous therapeutic activities, as demonstrated in pre-clinical and clinical studies primarily due to its bioactive compounds. The Cannabis industry is rapidly growing; therefore, product development and extraction methods have become crucial aspects of Cannabis research. The evaluation of the current extraction methods implemented in the Cannabis industry and scientific literature to produce consistent, reliable, and potent medicinal Cannabis extracts is prudent. Furthermore, these processes must be subjected to higher levels of scientific stringency, as Cannabis has been increasingly used for various ailments, and the Cannabis industry is receiving acceptance in different countries. We comprehensively analysed the current literature and drew a critical summary of the extraction methods implemented thus far to recover bioactive compounds from medicinal Cannabis. Moreover, this review outlines the major bioactive compounds in Cannabis, discusses critical factors affecting extraction yields, and proposes future considerations for the effective extraction of bioactive compounds from Cannabis. Overall, research on medicinal marijuana is limited, with most reports on the industrial hemp variety of Cannabis or pure isolates. We also propose the development of sustainable Cannabis extraction methods through the implementation of mathematical prediction models in future studies.     

Concerted and stepwise proton-coupled electron transfers in aquo/hydroxo complex couples in water: oxidative electrochemistry of [Os(II)(bpy)(2)(py)(OH(2))](2+)

Successive oxidation of transition metal(II) aqua complexes (M(II)OH(2) to M(III)OH) is a domain in which proton-coupled electron transfer reactions are extremely common. The mechanism of these PCET reactions-concerted or stepwise-is an important issue in the understanding and design of natural or artificial systems catalyzing the formation of dioxygen by four-electron oxidation of water. Concerted proton-coupled electron transfer from an aqua metal(II) to a hydroxo metal(III) complex requires the close proximity of a proton-accepting group with a pK value between those of the aqua complexes. Otherwise, stepwise electron-proton or proton-electron pathways involving high-energy intermediates are followed. Concerted proton-electron pathways involving water as proton-acceptor or proton-donor group are inefficient. Cyclic voltammetry of the title complex in buffered aqueous solution and re-examination of previous results for the same complex attached to an electrode surface are used to establish these conclusions, which provide a starting point on the route to higher degrees of oxidation, such as those involved in the catalysis of water oxidation.     

内埋炸药下超高韧性水泥基复合材料的抗爆性能

为研究超高韧性水泥基复合材料(ultra-high toughness cementitious composites, UHTCC)在内埋炸药爆炸下的抗爆性能和损伤破坏规律,对不同炸药埋深下的UHTCC和高强混凝土(high-strength concrete, HSC)进行了内埋炸药抗爆实验。得到了两种材料靶体的破坏状态,并利用接触爆炸的实验结果计算出了两种材料的抗爆性能参数。结果表明,在相同条件下,UHTCC抗爆性能优于高强混凝土。为了进一步探究UHTCC的抗压强度、抗拉强度以及拉伸韧性对靶体在内埋炸药下抗爆性能的影响,首先,采用改进的K&C模型对炸药埋深为40 mm的超高韧性水泥基复合材料靶体进行数值模拟,模拟结果与实验结果基本吻合,并根据数值模拟的结果得到了爆炸冲击波沿靶体径向衰减速度大于轴向衰减速度这一规律,验证了数值模型的有效性;然后,通过调整改进K&C模型中与抗压强度、抗拉强度以及拉伸韧性相关的参数,数值预测了不同抗压强度、抗拉强度以及拉伸韧性下UHTCC靶体的破坏状态,发现增强UHTCC的韧性可以有效防止靶体发生整体性破坏,增大UHTCC的抗拉强度可以减小靶体迎爆面的开坑直径,增大UHTCC的抗压强度对减小开坑直径效果不明显。     

Investigation of structural and electronic properties of β- HgS: Molecular dynamics simulations

The pressure induced phase transition of β-HgS is studied using an ab initio molecular dynamics simulation. The structural phase transformation from the zinc-blende structure to the NaCl-type structure (space group $Fm\overline{3}m$) and from this structure to CsCl-type structure ($Pm\overline{3}m$) with the application of hydrostatic pressure is predicted. Additionally, the electronic properties of HgS and various physical properties such as the lattice constants, the bulk modulus and the pressure derivative of the bulk modulus are revealed. Furthermore, these phase transitions are obtained using the total energy and enthalpy calculations. According to these calculations these transformations are occurring at about 20?GPa and 28?GPa for $F\overline{4}3m$ →$Fm\overline{3}m$ and $Fm\overline{3}m$ →$Pm\overline{3}m$, respectively.