Stagnation graphs provide a useful tool to analyze the main topological features of the often complicated vector field associated with magnetically induced currents. Previously, these graphs have been constructed using response quantities appropriate for modest applied magnetic fields. We present an implementation capable of producing these graphs in arbitrarily strong magnetic fields, using current-density-functional theory. This enables us to study how the topology of the current vector field ...
The incorporation of singlet fission (SF) chromophores in solar cells is expected to bring significant increases in the power conversion efficiency thanks to multiexciton generation. However, efficient charge generation in the device is determined by the energy level alignment (ELA) between the active materials, which should favor exciton transport and separation under illumination. By combining ultraviolet photoemission spectroscopy and optical differential reflectance measurements, we determin...
The intramolecular ionic Diels–Alder (IIDA) reactions of two dieniminiums were studied within the Molecular Electron Density Theory (MEDT) at the ωB97XD/6-311G(d,p) computational level. Topological analysis of the electron localization function (ELF) of dieniminiums showed that their electronic structures can been seen as the sum of those of butadiene and ethaniminium. The superelectrophilic character of dieniminiums accounts for the high intramolecular global electron density transfer taking pl...
Last. Tamara Bello(UPV/EHU: University of the Basque Country)H-Index: 3
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Different densely substituted L- and D-proline esters were prepared by asymmetric (3+2) cycloaddition reactions catalyzed by conveniently selected EhuPhos chiral ligands. The γ-nitro-2-alkoxycarbonyl pyrrolidines thus obtained in either their endo or exo forms were functionalized and coupled to yield the corresponding γ-dipeptides. The catalytic properties of these latter dimers were examined using aldol and conjugate additions as case studies. When aldol reactions were analyzed, an additive beh...
#1Zahid Hassan(KIT: Karlsruhe Institute of Technology)H-Index: 7
#2Stefan Bräse(KIT: Karlsruhe Institute of Technology)H-Index: 80
Multinuclear metal complexes have seen tremendous progress in synthetic advances, their versatile structural features, and emerging applications. Here, we conceptualize metal-to-metal distance modulation in co-facially stacked cyclophanyl metal complexes by ligand design employing cyclophanyl-derived pseudo- geminal , - ortho , - meta , and - para constitutional isomers grafted with N-, O-, and P- containing chelates that allow the installation of diverse (hetero)metallic moieties in a distance-...
Last. Ren-Gen Xiong(NCU: Nanchang University)H-Index: 5
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Since the discovery of the first ferroelectric Rochelle salt, most ferroelectrics have been investigated showing thermally triggered symmetry-breaking phase transition. Although photochromism arising from geometrical isomerization has been reported earlier in 1867, such photoswitchable ferroelectric crystals have scarcely been developed to date. Herein, we report that salicylideneaniline is a photochromic ferroelectric crystal. Upon photoirradiation, the dielectric constant shows obvious switchi...
#1Lijun Ma(MUC: Minzu University of China)H-Index: 1
#2Jing Xu(MUC: Minzu University of China)H-Index: 12
Last. Ye Liu(MUC: Minzu University of China)H-Index: 1
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In the field of photocatalysis, building a heterojunction is an effective way to promote electron transfer and enhance the reducibility of electrons. Herein, the S-scheme heterojunction photocatalyst (CoS 2 /Zn 0.5 Cd 0.5 S) of CoS 2 nanospheres modified Zn 0.5 Cd 0.5 S solid solution was synthesized and studied. The H 2 evolution rate of composite catalyst reached 25.15 mmol·g -1 ·h -1 , which was 3.26 times that of single Zn 0.5 Cd 0.5 S, while pure CoS 2 showed almost no hydrogen production a...
Carbazole-based aza[7]helicenes and hetero[9]helicenes were successfully obtained via the intramolecular Scholl reaction of 3,6-bis(biphenyl-2-yl)carbazole congeners, while the reaction of 3,6-bis(naphthylphenyl)-appended carbazole gave a triple helicene via an unexpected simultaneous double aryl rearrangement. DFT calculations suggested that the rearrangement proceeded via an arenium cation intermediate. In addition, the reaction of methoxy-appended substrate gave an azahepta[8]circulene via th...
Last. Caitlin N. Kent(ND: University of Notre Dame)H-Index: 3
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The 90 kDa heat shock proteins (Hsp90) are molecular chaperones that are responsible for the folding and/or trafficking of ~400 client proteins, many of which are directly associated with cancer progression. Consequently, inhibition of Hsp90 can exhibit similar activity as combination therapy as multiple signaling nodes can be targeted simultaneously. In fact, seventeen small-molecule inhibitors that bind the Hsp90 N-terminus entered clinical trials for the treatment of cancer, all of which exhi...
Last. Chenjiang Liu(XJU: Xinjiang University)H-Index: 14
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An electrochemical three component cascade phosphorylation of various heteroatoms-containing nucleophiles including carbazoles, phenols, alcohols, and thiols with Ph 2 PH has been established. Electricity is used as the "traceless" oxidant and water and air are utilized as the "green" oxygen source. All kinds of structurally diverse organophosphorus compounds with P(O)-N/P(O)-O/P(O)-S bonds are assembled in moderate to excellent yields (three categories of phosphorylation products, 48 examples, ...