Materials by design at high pressures

Pressure, a fundamental thermodynamic variable, can generate two essential effects on materials. First, pressure can create new high-pressure phases via modification of the potential energy surface. Second, pressure can produce new compounds with unconventional stoichiometries via modification of the compositional landscape. These new phases or compounds often exhibit exotic physical and chemical properties that are inaccessible at ambient pressure. Recent studies have established a broad scope for developing materials with specific desired properties under high pressure. Crystal structure prediction methods and first-principles calculations can be used to design materials and thus guide subsequent synthesis plans prior to any experimental work. A key example is the recent theory-initiated discovery of the record-breaking high-temperature superhydride superconductors H₃S and LaH₁₀ with critical temperatures of 200 K and 260 K, respectively. This work summarizes and discusses recent progress in the theory-oriented discovery of new materials under high pressure, including hydrogen-rich superconductors, high-energy-density materials, inorganic electrides, and noble gas compounds. The discovery of the considered compounds involved substantial theoretical contributions. We address future challenges facing the design of materials at high pressure and provide perspectives on research directions with significant potential for future discoveries.

This work summarizes and discusses recent progress in the theory-oriented discovery of new materials under high pressure, including hydrogen-rich superconductors, high-energy-density materials, inorganic electrides, and noble gas compounds.     

Effects of guanidinium cations on structural,optoelectronic and photovoltaic properties of perovskites

Guanidinium (GA) cations are intentionally introduced in MAPbl3 perovskite by considering its potential capability of stabilizing the material through plenty of...     

多孔氧化铝模板催化制备定向碳纳米管阵列

Well-aligned open-ended multi-walled carbon nanotube (MWCNT) arrays were prepared via chemical vapor deposition (CVD) method in porous anodic aluminum oxide (AAO) templates without depositing any transition metals as catalyst. Effects of the CVD temperature and heat treatment were studied in detail.Well-aligned open-ended MWCNT arrays were obtained at the CVD temperature above 600 ℃; when CVD temperature is reduced to around 550 ℃, CNTs, CNFs and other structures existed at the same time; no CNTs or carbon nanofibres (CNFs) could be found as the CVD temperature is below 500 ℃, and only amorphous carbon in the porous AAO template was found. Experimental results showed that the AAO template is catalytic during the CVD process, and it has the following two effects: to catalyze thermal decomposition of acetylene and to catalyze conversion of carbon decomposed from acetylene into CNTs or CNFs. Heat treatment could improve the graphitization degree, but it might also introduce new defects.     

Syntheses and characterization of pentacoordinate organo-tin(IV) complexes II

Nine substituted benzoyl hydrazonyl, three semicarbazonyl, and four thiosemicarbazonyl tridentate ligands were synthesized. They were used to coordinate with Bu₂SnCl₂ or (PhCH₂)₂SnCl₂ to form 18 novel tin complexes that contained pentacoordinate organotin(IV) in a heterobicyclic ring. All these complexes were characterized by MS, NMR, and IR spectroscopy elemental analyses. © 1995 John Wiley & Sons, Inc.     

Recent advances of hydrogel network models for studies on mechanical behaviors

Acta Mechanica Sinica - Current constitutive theories face challenges when predicting the extremely large deformation and fracture of hydrogels, which calls for the demands to reveal the...     

The reaction of allyldialkyltelluronium bromides with anilines

Allyldialkyltelluronium bromides were treated with aromatic amines in 1,2-dichloroethane, readily giving allyl aryl amines in excellent yields.     

Highly effective and chemoselective hydrodeoxygenation of aromatic alcohols

Effective hydrodeoxygenation (HDO) of aromatic alcohols is very attractive in both conventional organic synthesis and upgrading of biomass-derived molecules, but the selectivity of this reaction is usually low because of the competitive hydrogenation of the unsaturated aromatic ring and the hydroxyl group. The high activity of noble metal-based catalysts often leads to undesired side reactions (e.g., saturation of the aromatic ring) and excessive hydrogen consumption. Non-noble metal-based catalysts suffer from unsatisfied activity and selectivity and often require harsh reaction conditions. Herein, for the first time, we report chemoselective HDO of various aromatic alcohols with excellent selectivity, using porous carbon–nitrogen hybrid material-supported Co catalysts. The C–OH bonds were selectively cleaved while leaving the aromatic moiety intact, and in most cases the yields of targeted compounds reached above 99% and the catalyst could be readily recycled. Nitrogen doping on the carbon skeleton of the catalyst support (C–N matrix) significantly improved the yield of the targeted product. The presence of large pores and a high surface area also improved the catalyst efficiency. This work opens the way for efficient and selective HDO reactions of aromatic alcohols using non-noble metal catalysts.

Porous carbon–nitrogen hybrid material-supported Co catalysts can effectively promote the chemoselective hydrodeoxygenation reaction of a various of aromatic alcohols in ethanol and hydrogen atmosphere, under relatively mild conditions.     

Newly Emerging Strategies in Antiviral Drug Discovery: Dedicated to Prof. Dr. Erik De Clercq on Occasion of His 80th Anniversary

Viral infections pose a persistent threat to human health. The relentless epidemic of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has become a global health problem, with millions of infections and fatalities so far. Traditional approaches such as random screening and optimization of lead compounds by organic synthesis have become extremely resource- and time-consuming. Various modern innovative methods or integrated paradigms are now being applied to drug discovery for significant resistance in order to simplify the drug process. This review provides an overview of newly emerging antiviral strategies, including proteolysis targeting chimera (PROTAC), ribonuclease targeting chimera (RIBOTAC), targeted covalent inhibitors, topology-matching design and antiviral drug delivery system. This article is dedicated to Prof. Dr. Erik De Clercq, an internationally renowned expert in the antiviral drug research field, on the occasion of his 80th anniversary.