Ortho-nitro- and ortho-alkoxy-oligo-meta-aniline units fold in solution through hydrogen bonds and aromatic stacking into compact structures that were characterized in the solid state as cylindrical beta-sheet like structures.

The data on the coordination and structure of iron(II) and iron(III) anthranilates in the solid state and in aqueous medium are presented and discussed, as studied using Mössbauer (for solid products and frozen solutions) and FTIR spectroscopy (for solid samples). Whereas, in slightly acidic nitrate solutions under aerobic conditions ferric ions can still be gradually reduced by anthranilic (o-...

A series of aluminium complexes containing anilido-pyrazolate ligands is described. Reactions of four anilido-pyrazolate ligand precursors, HNPhPz, HNPhTriMePz, HNPhOMePz, or HNPhSMePz [HNPhPz = ortho-C6H4(NH-phenyl)(1-pyrazole); HNPhTriMePz = ortho-C6H4(NH-2,4,6-trimethylphenyl)(1-pyrazole); HNPhOMePz = ortho-C6H4(NH-2-methoxyphenyl)(1-pyrazole); HNPhSMePz = ortho-C6H4(NH-2-methylthiophenyl)(1...

The addition and abstraction reactions of OH radical with benzoate anion are investigated by density functional theory calculations that include solvent effects using UB3LYP, UCAM-B3LYP, UmPW1PW91 and UM06-2X functionals with the 6-311++G(2d,2p) basis set. Geometry optimizations of the reactants, products and transition state species are performed for the possible reaction paths. For the additi...

BACKGROUND Polychlorinated biphenyls (PCBs) are ubiquitous environmental toxins. Although there is growing evidence to support an association between PCBs and deficits of neurodevelopment, the specific mechanisms are not well understood. The potentially different roles of specific PCB groups defined by chemical structures or hormonal activities e.g., dioxin-like, non-dioxin like, or anti-estrog...

It has previously been proposed that 4-methylphenol (p-cresol) is metabolically activated by oxidation of the methyl group to form a reactive quinone methide. In the present study a new metabolism pathway is elucidated in human liver microsomes. Oxidation of the aromatic ring leads to formation of 4-methyl-ortho-hydroquinone, which is further oxidized to a reactive intermediate, 4-methyl-ortho-...

Three new isomeric asymmetric diarylethenes with a naphthyl moiety and a formyl group at the para, meta or ortho position of the terminal benzene ring were synthesized. Their photochromism, fluorescent-switch, and electrochemical properties were investigated. Among these diarylethenes, the one with a formyl group at the ortho position of benzene displayed the largest molar absorption coefficien...

A Cu-catalyzed benzannulation reaction transforms ortho(arylene ethynylene) oligomers into ortho-arylenes. This approach circumvents iterative Suzuki cross-coupling reactions previously used to assemble hindered ortho-arylene backbones. These derivatives form helical folded structures in the solid-state and in solution, as demonstrated by X-ray crystallography and solution-state NMR analysis. D...

Understanding deuterium fractionation is currently one of the greatest challenges in astrochemistry. In this contribution deuteration experiments of the series CHn , n = 2–5, in a low temperature 22-pole ion trap are used to systematically test a simple chemical rule predicting which molecular ion undergoes deuterium exchange in collisions with HD. CH+4 turns out to be a problem case, where pre...

The Knudsen mass-loss effusion technique was used to measure the vapor pressures of commercial Kanechlor fluids (Kanechlor 300 and Kanechlor 500) and 10 major individual polychlorinated biphenyls (PCBs) in Kanechlors as a function of temperature and ortho-chlorine substitution. From the temperature dependence of vapor pressure, the thermodynamic parameters, such as enthalpies and entropies of s...