Determining the nitrate levels is critical for water quality monitoring, and traditional methods are limited by high toxicity and low detection efficiency. Here, rapid nitrate determination was realized using a portable device based on innovative three-dimensional double microstructured assisted reactors (DMARs). On-chip nitrate reduction and chromogenic reaction were conducted in the DMARs, and the reaction products then flowed into a PMMA optical detection chip for absorbance measurement. A significant enhancement of reaction rate and efficiency was observed in the DMARs due to their sizeable surface-area-to-volume ratios and hydrodynamics in the microchannels. The highest reduction ratio of 94.8% was realized by optimizing experimental parameters, which is greatly improved compared to conventional zinc-cadmium based approaches. Besides, modular optical detection improves the reliability of the portable device, and a smartphone was used to achieve a portable and convenient nitrate analysis. Different water samples were successfully analysed using the portable device based on DMARs. The results demonstrated that the device features fast detection (115 s per sample), low reagent consumptions (26.8 μL per sample), particularly low consumptions of toxic reagents (0.38 μL per sample), good reproducibility and low relative standard deviations (RSDs, 0.5-1.38%). Predictably, the portable lab-on-chip device based on microstructured assisted reactors will find more applications in the field of water quality monitoring in the near future.We present a detailed DFT mechanistic study on the first Ni-catalyzed direct carbonyl-Heck coupling of aryl triflates and aldehydes to afford ketones. The precatalyst Ni(COD)2 is activated with the phosphine (phos) ligand, followed by coordination of the substrate PhOTf, to form [Ni(phos)(PhOTf)] for intramolecular PhOTf to Ni(0) oxidative addition.  https://www.selleckchem.com/products/vorapaxar.html  The ensuing phenyl-Ni(ii) triflate complex substitutes benzaldehyde for triflate by an interchange mechanism, leaving the triflate anion in the second coordination sphere held by Coulomb attraction. The Ni(ii) complex cation undergoes benzaldehyde C[double bond, length as m-dash]O insertion into the Ni-Ph bond, followed by β-hydride elimination, to produce Ni(ii)-bound benzophenone, which is released by interchange with triflate. The resulting neutral Ni(ii) hydride complex leads to regeneration of the active catalyst following base-mediated deprotonation/reduction. The benzaldehyde C[double bond, length as m-dash]O insertion is the rate-determining step. The triflate anion, while remaining in the second sphere, engages in electrostatic interactions with the first sphere, thereby stabilizing the intermediate/transition state and enabling the desired reactivity. This is the first time that such second-sphere interaction and its impact on cross-coupling reactivity has been elucidated. The new insights gained from this study can help better understand and improve Heck-type reactions.Topological nodal-line semimetals, as a type of exotic quantum electronic state, have drawn considerable research interest recently. In this work, we propose a new two-dimensional covalent-organic Cr2N6C3 monolayer (ML) material, which has a combined honeycomb and effective Kagome lattice and has various half-metallic nodal loops (HMNLs). First-principles calculations show that the Cr2N6C3 ML is dynamically and thermally stable and has an out-of-plane ferromagnetic order. Remarkably, various nodal loops, including types I-III, are found coexisting in the material, all of which are rare half-metallic states. The obtained HMNLs, simultaneously possessing the merits of spintronics and semimetals, are robust against spin-orbit coupling and biaxial strain. A topological phase transition, characterized by loop-winding indexes, can be induced in the ML by applying uniaxial strain. Tight-binding model calculations show that the obtained HMNLs originate primarily from the band inversion between Cr dx2-y2/xy and N pz orbitals, accommodated on the honeycomb and Kagome sublattices, respectively. The various predicted HMNLs and topological behaviors mean that the Cr2N6C3 MLs have promisingly versatile applications in future low-power-consuming spintronics and electronics.Multireference quantum chemical calculations were performed in order to investigate the (reverse) intersystem crossing ((R)ISC) mechanisms of 4,5-di(9H-carbazol-9-yl)-phthalonitrile (2CzPN). A combination of density funcional theory (DFT) and multireference configuration interaction methods (MRCI) was used. The excellent agreement of the computed absorption spectrum with available experimental absorption spectra lends confidence to the chosen computational protocol. Vertically, two triplet excited states (T1 and T2) are found below the S1 state. At the excited state minima, the calculated adiabatic energies locate only the T1 state below the S1 state. The enhanced charge transfer (CT) character of the geometrically relaxed excited states causes their mutual (direct) spin-orbit coupling (SOC) interaction to be low. Contributions of vibronic SOC to the (R)ISC probability, evaluated by a Herzberg-Teller-like procedure for a temperature of 300 K, are small but not negligible. For ISC, the S1→ T1 channel is the fagy gap.Short circulation lifetime, poor blood-brain barrier (BBB) permeability and low targeting specificity limit nanovehicles from crossing the vascular barrier and reaching the tumor site. Consequently, the precise diagnosis of malignant brain tumors remains a great challenge. This study demonstrates the imaging of photostable biopolymer-coated nanodiamonds (NDs) with tumor targeting properties inside the brain. NDs are labeled with PEGylated denatured bovine serum albumin (BSA) and tumor vasculature targeting tripeptides RGD. The modified NDs show high colloidal stability in different buffer systems. Moreover, it is found that discrete dcBSA-PEG-NDs cross the in vitro BBB model more effectively than aggregated NDs. Importantly, compared with the non-targeting NDs, RGD-dcBSA-PEG-NDs can selectively target the tumor site in U-87 MG bearing mice after systemic injection. Overall, this discrete ND system enables efficacious brain tumor visualization with minimal toxicity to other major organs, and is worthy of further investigation into the applications as a unique platform for noninvasive theragnostics and/or thermometry at different stages of human diseases in the brain.