Hongguang Ge

Diaqua(1,10‐phenanthroline‐5,6‐dione‐κ2N,N)(pyridine‐2,6‐dicarboxylato‐κ3O,N,O′)manganese(II) dihydrate

The title compound, [Mn(C7H3NO4)(C12H6N2O2)(H2O)2]·2H2O, is a neutral mononuclear MnII complex. The Mn—N bond to the pyridine-2,6-dicarboxylate ligand lies along a crystallographic twofold rotation axis. The Mn2+ cation has a distorted pentaxadgonal–bipyramidal configuration, coordinated by three N atoms, one from the pyridine-2,6-dicarboxylxadate ligand and two from the chelating 1,10-phenanthroline-5,6-dione ligand. The remaining four coordination sites are occupied by O atoms, two from the pyridine-2,6-dicarboxylxadate ligand and two from water molxadecules. The asymmetric unit also contains a solvent water molxadecule. The crystal structure is stabilized by a network of O—H⋯O hydrogen-bonding interxadactions in a three-dimensional supraxadmolecular structure.

Modification on C217 by auxiliary acceptor toward efficient sensitiser for dye-sensitised solar cells: a theoretical study

ABSTRACT In this work, to develop efficient organic dye sensitisers, a series of novel donor–acceptor–π–acceptor metal-free dyes were designed based on the C217 dye by means of modifying different auxiliary acceptors, and their photovoltaic performances were theoretically investigated with systematic density functional theory calculations coupled with the incoherent charge-hopping model. Results showed that the designed dyes possess lower highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) levels as well as narrower HOMO–LUMO gaps compared to C217, which indicate their higher light-harvesting efficiency. In addition, using the (TiO2)38 cluster and bidentate bridging model, we predicted that the photoelectric conversion efficiency (PCE) for the C217 dye is as high as 9.92% under air mass (AM) 1.5 illumination (100 mW·cm−2), which is in good agreement with its experimental value (9.60%–9.90%). More interestingly, the cell sensitised by the dye 7 designed in this work exhibits a middle-sized open-circuit voltage of 0.737 V, large short-circuit photocurrent density of 21.16 mAˑcm−2 and a fill factor of 0.801, corresponding to a quite high PCE of 12.49%, denoting the dye 7 is a more promising sensitiser candidate than the C217, and is worth further experimental study.

Synthesis, Crystal Structure, and Biological Activity of 1,3,5-Thimethyl-2,4,6-tris(3'-methyl-1'-imidazoliomethylene)Benzene Perchlorate

The title compound, C24H33Cl3N6O12(ClO4)3, was synthesized and structurally characterized by elemental analysis, IR, MS, HMR and single crystal X-ray diffraction. The crystals are triclinic, sp. gr. P1, Z = 2. The crystal structure is stabilized by C–H···O hydrogen-bonds forming a three-dimensional network. The preliminary biological test showed that the title compound had anti-Mycobacterium phlei 1180 activity.

A Novel Coordination Polymer Based on Trinuclear Cobalt Building Blocks Cluster: Synthesis, Crystal Structure, and Properties

The title compound {[Co3(μ3-OH)(μ2-H2O)2(H2O)5(BTC)2] · 6H2O}n (H3BTC is a 1,3,5-benzenetricarboxylic acid) was prepared and characterized by single crystal and powder X-ray diffraction, Fourier transform infrared spectroscopy, thermogravimetric and elemental analyses. The single crystal X-ray diffraction reveals that the title compound consists of 1D infinite zigzag chains which were constructed by trinuclear cobalt cluster and BTC3– ligand. Neighbouring above-mentioned 1D infinite zigzag chains are further linked by intermolecular hydrogen bonding to form a 3D supermolecular structure. In addition, the luminescent properties of the title compound were investigated.

Synthesis, Crystal Structure, and Luminescent Properties of Ag(I) Coordination Polymer with Tricarboxylic Acid and Flexible N-donor Ligand

The reaction of AgNO3 with combinations of 1,3-bis(4-pyridyl)propane (bpp) and 1,3,5-benzenetricarboxylic acid (H3btc) in aqueous alcohol/ammonia at room temperature produces crystals of {[Ag6(H2O)2(bpp)6] · (btc)2 · 25H2O}n (Ι). Single crystal X-ray diffraction analysis reveals that the complex Ι consists of 1D infinite cationic chains of [Ag(bpp)]nn+ and [Ag(H2O)(bpp)]nn+ which are further linked into the cation layer of [Ag(bpp)]nn+ by Ag···π interactions. The noncoordinated btc3− serves as template driving surrounding water molecules to aggregate into the anionic water layer. The neighboring anionic water layer and cationic layer were further alternately joined into a 3D sandwich-like framework by hydrogen bonding. In addition, the luminescent properties of Ι were investigated.