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The fate of three common plastic nanoparticles in water: a molecular dynamics s...

The widespread contamination of aqueous environments with micro and nanoplastics (MNPs) is an emergent environmental problem that has been gathering increasing public concern. In addition to the known harmful effects on the ecosystems and living organisms, there have been raising worries that MNPs may adsorb trace pollutants such as heavy metals and organics, accumulate them and substantially concentrate them r...

Ambipolar Pentacyclic Diamides with Interesting Electrochemical and Optoelectro...

Developing organic semiconductors (OSCs) for organic thin film transistors (OTFT) and optoelectronic applications is a challenge. We developed highly crystalline pentacyclic diamides (3) and (4) which showed good OTFT and OLED potential and energy gaps of 2.60 eV and 2.54 eV. They exhibited interesting photo and eletroluminescence activity. Both compounds showed good quantum yields (0.56 for (3) and 0.6 for (4)).

Acetonitrile adducts of tranexamic acid as sensitive ions for quantification at...

The quantitative analysis of pharmaceuticals in biomatrices by liquid chromatography coupled with electrospray ionization tandem mass spectrometry (LC-ESI-MS/MS) is often hampered by adduct formation. The use of the molecular ion resulting from solvent adducts for quantification is uncommon, even if formed in high abundance. In this work, we propose the use of a protonated acetonitrile adduct for the quantitati...

Methyl-cyclopentadienyl Ruthenium Compounds with 2,2'-Bipyridine Derivatives Di...

Methyl-cyclopentadienyl Ruthenium Compounds with 2,2′-Bipyridine Derivatives Di...

New ruthenium methyl-cyclopentadienyl compounds bearing bipyridine derivatives with the general formula [Ru(η5-MeCp)(PPh3)(4,4′-R-2,2′-bpy)]+ (Ru1, R = H; Ru2, R = CH3; and Ru3, R = CH2OH) have been synthesized and characterized by spectroscopic and analytical techniques. Ru1 crystallized in the monoclinic P21/c, Ru2 in the triclinic P1̅, and Ru3 in the monoclinic P21/n space group. In all molecular structures,...

Adenine as an organocatalyst for the ring-opening polymerization of lactide: sc...

Nucleobase-functionalized polymers are widely used in the fields of supramolecular chemistry and self-assembly, and their development for biomedical applications is also an area of interest. They are usually synthesized by tedious multistep procedures. In this study, we assess adenine as an organoinitiator/organocatalyst for the ring-opening polymerization of lactide. L-Lactide can be quantitatively polymerized...

DFT STUDIES ON THE MECHANISM OF RING-OPENING POLYMERIZATION OF LACTIDE WITH ADE...

The use of organic molecules as catalysts for the ring-opening polymerization (ROP) of cyclic esters has gained much interest last years.[1] The use of a molecule of biological interest, able to initiate ROP of cyclic esters without any cocatalyst is even more interesting, as the resulting material will not contain any catalytic residue. Nucleobase-polymer conjugates development is thus an emerging area envisag...

Fluorinated surfactants in solution: Diffusion coefficients of fluorinated alco...

Intra-diffusion coefficients of three fluorinated alcohols, 2,2,3,3,3-pentafluoropropan-1-ol (PFP), 2,2,3,3,4,4,4-heptafluorobutan-1-ol (HFB) and 2,2,3,3,4,4,5,5,5-nonafluoropentan-1-ol (NFP) in water have been measured by the PFG–NMR spin-echo technique as a function of temperature and composition, focusing on the alcohol dilute region. For comparison, intra-diffusion coefficients of 2,2,2- trifluoroethanol (T...

Conformational landscape and low lying excited states of imatinib

Abstract The conformational changes of imatinib (IMT) are crucial for understanding the ligand–receptor interaction and its mechanism of action [Agofonov et al. (2014) Nature Struct Mol Biol 21:848–853]. Therefore, here we investigated the free energy conformational landscape of the free IMT base, aiming to describe the three-dimensional structures and energetic stability of its conformers. Forty-five unique co...

Diffusion Coefficients of Fluorinated Surfactants in Water: Experimental Result...

Intradiffusion coefficients of 2,2,2-trifluoroethanol in water have been measured by the pulsed field gradient (PFG)-NMR spin−echo technique as a function of temperature and composition on the dilute alcohol region. The measurements extend the range of compositions already studied in the literature and, for the first time, include the study of the temperature dependence. At the same time, intradiffusion coeffic...