A synthetic methodology to prepare iridium(III) emitters of the class [3b+3b+3b'] with two ortho-metalated 1-phenylisoquinolines and an asymmetrical β-diketonate has been discovered. The abstraction of the chloride ligands of the dimer [Ir(μ-Cl)κ2-C,N-(C6H4-isoqui)2]2 (1, C6H5-isoqui = 1-phenylisoquinoline) with AgBF4 in acetone and the subsequent addition of water to the resulting solution affords the water solvate mononuclear complex [Irκ2-C,N-(C6H4-isoqui)2(H2O)2]BF4 (2), which reacts with KOH to give the dihydroxo-bridged dimer [Ir(μ-OH)κ2-C,N-(C6H4-isoqui)2]2 (3). Treatment of the latter with dimethyl acetylenedicarboxylate leads to Irκ2-C,N-(C6H4-isoqui)2κ2-O,O-[OC(CO2CH3)CHC(OCH3)O] (4), as a result of the anti-addition of the O-H bond of a mononuclear [Ir(OH)κ2-C,N-(C6H4-isoqui)2] fragment to the C-C triple bond of the alkyne and the coordination of one of the carboxylate substituents to the metal center. Complex 3 also reacts with α,β-unsaturated ketones. The reaction with 3-(4-methylphene about 0.6-0.5 for 4 and 6 and ca. 0.35 for 5 and 7.Molecular dynamics simulations are carried out to study the two-phase behavior of the n-decane + water system in the presence of methane, carbon dioxide, and their mixture under reservoir conditions. The simulation studies were complemented by theoretical modeling using the perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state (EoS) and density gradient theory. Our results show that the presence of methane and carbon dioxide decreases the interfacial tension (IFT) of the decane + water system. In general, the IFT increases with increasing pressure and decreasing temperature for the methane + decane + water and carbon dioxide + decane + water systems, similar to what has been found for the corresponding decane + water system. The most important finding of this study is that the presence of carbon dioxide decreases the IFT of the methane + decane + water system. The atomic density profiles provide evidence of the local accumulation of methane and carbon dioxide at the interface, in most of the studied systems. The results of this study show the preferential dissolution in the water-rich phase and enrichment at the interface for carbon dioxide in the methane + carbon dioxide + decane + water system. This indicates the preferential interaction of water with carbon dioxide relative to methane and decane. Notably, there is an enrichment of the interface by decane at high mole fractions of methane in the methane/decane-rich or methane/carbon dioxide/decane-rich phase. Overall, the solubility of methane and carbon dioxide in the water-rich phase increases with increasing pressure and temperature. Additionally, we find that the overall performance of the PC-SAFT EoS and the cubic-plus-association EoS is similar with respect to the calculation of bulk and interfacial properties of these systems.Cell culture models are used to study the toxicity of polychlorinated biphenyls (PCBs); however, it is typically unknown how much PCB enters the cells and, for chiral PCBs, if the partitioning is atropselective. https://www.selleckchem.com/products/g007-lk.html We investigated the partitioning of racemic PCB 91, PCB 95, PCB 132, and PCB 136 in HepG2 cells following a 72 h incubation. PCBs were present in the cell culture medium (60.7-88.8%), cells (8.0-14.6%), and dishes (2.3-7.8%) and displayed atropisomeric enrichment in the cells (enantiomeric fraction [EF] = 0.55-0.77) and dishes (EF = 0.53-0.68). Polyparameter linear free energy relationships coupled with a composition-based model provided a good estimate of the PCB levels in the cells and cell culture medium. The free concentration was subsequently used to extrapolate from the nominal cell culture concentration to PCB tissue levels and vice versa. This approach can be used for in vitro-in vivo extrapolations for all 209 PCB congeners. However, this model (and modified models based on descriptors incorporating atropselective interactions, i.e., relative retention times on chiral columns) did not predict the atropselective partitioning in the cell culture system. Improved chemical descriptors that account for the atropselective binding of PCBs to biological macromolecules are, therefore, needed to predict the atropselective partitioning of PCBs in biological systems.Three novel dimeric bithiophenes, echinbithiophenedimers A-C (1-3), along with two known thiophenes, 4 and 5, were obtained from Echinops latifolius, and their structures were identified through extensive spectroscopic analysis and electronic circular dichroism calculations. Compounds 1-3 possessed new carbon skeletons; they are dimeric bithiophenes with 1 and 2 featuring an unprecedented 1,3-dioxolane ring system and 3 featuring an unusual 1,4-dioxane ring. These compounds are the first examples of bithiophene dimers furnished by different cyclic diethers. Dimeric bithiophenes 1-3 had good antifungal activities against five phytopathogenic fungi, and compound 3 showed excellent activity against Alternaria alternate and Pyricularia oryzae, with a minimal inhibitory concentration value of 8 μg/mL, which was close to or higher than that of carbendazim. Moreover, its effect on the mycelial morphology was observed by scanning electron microscopy. Compounds 1-3, which were demonstrated to be nonphototoxic thiophenes, exhibited better nematicidal activity than the commercial nematicide ethoprophos against Meloidogyne incognita. This study revealed that dimeric bithiophenes containing 1,3-dioxolane or 1,4-dioxane rings could be used as novel antifungal and nematicidal agents for controlling plant fungal and nematode pathogens.For water droplets placed on a rough or structured surface, two distinct wetting states commonly observed are either the Wenzel state (droplets wet the surface without showing air pockets beneath the droplets) or the Cassie state (droplets reside on top of the structure with air pockets trapped beneath the droplets). Herein, we show molecular dynamics (MD) simulation evidence of a previously unreported wetting behavior, i.e., the rise of multiple Wenzel states on the structured surfaces whose flat-surface counterparts are superhydrophilic (i.e., complete wetting surfaces with the hallmark of zero contact angle for water droplets). Specifically, our MD simulations show that on the structured surfaces with topology of closed-loop nanowalls/nanochannels, the water droplet can exhibit multiple Wenzel wetting states with the apparent contact angles >0°. We name these distinct multiple Wenzel states as "topological wetting states" because their existence can be attributed to the topology of the closed-loop nanowalls/nanochannels.