Three new rhodamine-based probes Y1-Y3 were synthesized as "off-on" chemosensors for Fe(3+) imaging in living cells. The recognizing behaviors were investigated both experimentally and computationally. The crystal structure of the complex Y3-Fe(3+) revealed that Fe(3+) preferred to coordinate with the N atom of benzothiazole moiety rather than the O atom of carboxyl group.
The structures, relative stabilities, vertical detachment energies and magnetic coupling properties of a series of manganese-based dinuclear superhalogens and their isoelectronic analogues are explored via a combined density functional theory and broken symmetry study. Both the capabilities of various exchange-correlation functionals and basis set effects are investigated. The large magnitudes of the calculated exchange coupling constants indicate clearly the apparent molecular magnetism of these new types of superhalogen. Encouragingly, the high possibility of the coexistence of both high stability and strong magnetic coupling in these new polynuclear superhalogens is also confirmed. Besides these, the larger magnitudes of the calculated coupling constants of iron-based clusters here, compared with the homodinuclear [Mn(2)Cl(5)](-) cluster, demonstrate the possibility of the existence of strong magnetic coupling in potential iron-based homo- and heterodinuclear superhalogens. The analysis of spin density distribution is also performed in order to understand the coupling mechanisms.
Halide perovskites are excellent catalysts for photocatalytic hydrogen (H2) evolution; however, their instability in aqueous systems limits their applications. In this study, an alternative system is presented to avoid the ionization of halide perovskites based on ethanol splitting and three Bi‐based halide perovskite nanosheets (Cs3Bi2X9 PNs; X = I, Br, Cl) are prepared for H2 evolution. Small amounts of these halide perovskites possess good stability in ethanol, where the optimal Cs3Bi2I9 PNs exhibit the highest H2 evolution rate of 2157.8 µmol h−1 g−1. In particular, the effects of halogen regulation on the H2 evolution activity are investigated in depth from various perspectives for Cs3Bi2X9. The increased number of halogen atoms reduces the Bi···Bi distance in the octahedral configuration and eliminates the strong localization of electron–hole pairs, which are conducive to photogenerated charge separation and transfer. In addition, the dominant contribution of halogens to the conduction band is enhanced with an increase in the halogen atomic number. This study establishes a novel strategy for studying Bi‐based perovskites for optimizing their photocatalytic properties. Furthermore, it provides a new perspective for developing highly efficient and stable H2 evolution systems for halide perovskites.
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