Electrochemical lithium storage of a biactive organic molecule containing cyano and imine groups.

With an electron-deficient rigid planar structure and excellent π-π stacking ability, hexaazatriphenylene (HAT) and its derivatives are widely used as basic building blocks for constructing covalent organic frameworks (COFs), components of organic light-emitting diodes and solar cells, and electrode materials for lithium-ion batteries (LIBs). Here, a HAT derivative, hexaazatriphenylenehexacarbonitrile, is explored as an anode material for LIBs. The HAT anode exhibited high initial reversible capacities of 672 mA h g-1 at 100 mA g-1 and 550 mA h g-1 at 400 mA g-1 and stable cycling with a capacity of 503 mA h g-1 after 1000 cycles at 400 mA g-1 corresponding to a capacity retention of 91.5%. Furthermore, the lithium storage mechanism and the cause of the first irreversible capacity loss of the HAT anode were investigated by X-ray photoelectron spectroscopy (XPS) analysis and density functional theory (DFT) calculations. We have carried out a series of analyses on the mechanism of initial capacity loss. This study provides new insight on initial capacity loss and provides valuable insights into the molecular design and the electrochemical properties of HAT-based anode materials.

High-contrast mechanochromic benzothiadiazole derivatives based on a triphenylamine or a carbazole unit.

Four triphenylamine or carbazole-based benzothiadiazole fluorescent molecules have been successfully synthesized and characterized. Interestingly, the donor-acceptor (D-A) type luminogens 1, 2, 3 and 4 showed different solid-state fluorescence. Furthermore, the four compounds exhibited reversible high-contrast mechanochromism characteristics.

Effect of CpG methylation on DNA binding protein: molecular dynamics simulations of the homeodomain PITX2 bound to the methylated DNA.

A large number of studies have argued that aberrant CpG methylation is associated with some human cancers. One possible mechanism of the cancer caused by CpG methylation is the gene repression, which is a binding-inhibition of the sequence-specific transcription factors bound to specific DNA-binding sites. Exploring the effects of CpG methylation on the structure and the thermodynamic property of DNA-binding transcription factors will help to gain an insight into how CpG methylation affects the repression of gene transcription in cancer. We have performed molecular dynamics (MD) simulations and free energy calculations of the protein bound to the native or the methylated DNA, in which the solution structure of the K50-class homeodomain PITX2 bound to DNA was used as a template. The simulation results indicate that the methylated CpG located at the DNA major groove can enhance the protein-DNA interactions, and the residue side-chains near the methylated CpG pair appear to have an unusually high affinity with DNA. The structural analysis and calculated energy values demonstrate that the binding-induced structural changes were further encouraged as the CpG methylation upon the complexation. Moreover, the CpG methylation may reduce the unfavorable effect of the conformational entropy and increase the electrostatic contribution to the binding free energy of DNA-PITX2. The changes in specific binding sites and the excessive affinity between DNA and protein caused by the CpG methylation could affect the gene transcriptional activity.

HPLC separation of positional isomers on a dodecylamine-N, N-dimethylenephosphonic acid modified zirconia stationary phase.

The chromatographic performance of a new zirconia stationary phase (DPZ) modified with dodecylamine-N,N-dimethylenephosphonic acid (DDPA) is studied by using positional isomers as probes. The DDPA modified zirconia via one phosphonic group has a polar inner-layer and a non-polar outer-layer on its surface. The alkyl chain of outer-layer provides the hydrophobic interaction, while the polar inner-layer that consists of an amine group and a free phosphonic group provided dipolar and ion-exchange/columbic repellent interaction sites. The effects of methanol content, ionic strength and pH of mobile phase on capacity factors of the solutes are studied in detail, and baseline separations of toluidine, nitroaniline, aminophenol, dihydroxybenzene, and nitrophenol isomers were achieved on the new zirconia stationary phase. In addition, retention mechanism of the isomers on the DDPA-modified zirconia stationary phase is also proposed.