(E)-1-[1-(4-Chloro­phen­yl)eth­yl]-3,5-dimethyl-N-nitro-1,3,5-triazinan-2-imine

In the title compound, C13H18ClN5O2, the 1,3,5-triazinane ring exhibits an envelope conformation with an E form. The chloro­phenyl ring and the nitro group are each twisted with respect to the mean plane of the triazinane ring, making dihedral angles of 67.30 (9) and 83.54 (8)°, respectively. In the crystal, weak inter­molecular C—H⋯O hydrogen bonds build up a corrugated layer parallel to the (101) plane

Design of Lead-Free Inorganic Halide Perovskites for Solar Cells via Cation-Transmutation

Hybrid organic-inorganic halide perovskites with the prototype material of CH$_{3}$NH$_{3}$PbI$_{3}$ have recently attracted intense interest as low-cost and high-performance photovoltaic absorbers. Despite the high power conversion efficiency exceeding 20% achieved by their solar cells, two key issues -- the poor device stabilities associated with their intrinsic material instability and the toxicity due to water soluble Pb$^{2+}$ -- need to be resolved before large-scale commercialization. Here, we address these issues by exploiting the strategy of cation-transmutation to design stable inorganic Pb-free halide perovskites for solar cells. The idea is to convert two divalent Pb$^{2+}$ ions into one monovalent M$^{+}$ and one trivalent M$^{3+}$ ions, forming a rich class of quaternary halides in double-perovskite structure. We find through first-principles calculations this class of materials have good phase stability against decomposition and wide-range tunable optoelectronic properties. With photovoltaic-functionality-directed materials screening, we identify eleven optimal materials with intrinsic thermodynamic stability, suitable band gaps, small carrier effective masses, and low excitons binding energies as promising candidates to replace Pb-based photovoltaic absorbers in perovskite solar cells. The chemical trends of phase stabilities and electronic properties are also established for this class of materials, offering useful guidance for the development of perovskite solar cells fabricated with them.Comment: pages 19, 4 figures in main tex

Iron(II) Phthalocyanine-Catalyzed Olefination of Aldehydes with Diazoacetonitrile: A Novel Approach to Construct Alkenyl Nitriles

A novel synthetic approach to preparing alkenyl nitriles via the olefination of aldehydes with diazoacetonitrile catalyzed by iron(II) phthalocyanine in the presence of PPh3 has been developed. A broad variety of aldehydes are efficiently transformed into the corresponding products with the high yields of 75%–97%. And it is also suitable for its gram-scale preparation. The suggested mechanism involves the transformation of the phosphazine to ylide by iron(II) phthalocyanine