Two fluoro compounds of main group elements: Synthesis,characterization, theoretical and spectroscopic study

Two new compounds of fluorine: (C₂H₅)₄N[I₂F] and (C₂H₅)₄N[Br₂F], have been easily synthesized in a nearly quantitative by a direct reaction of (C₂H₅)₄NF, I₂ and Br₂. The products were isolated and characterized by elemental analysis and spectroscopic methods such as: Fourier transform infrared spectroscopy (FTIR) and ultraviolet-visible spectroscopy (UV-Vis). These compounds have been studied computationally with the Scalar ZORA relativistic level of theory using the ADF program package. The molecular parameters, and vibrational spectra were calculated. The excitation energies were found by timedependent perturbation density functional theory (TD-DFT). Molecule optimization, frequencies and excitation energies were calculated with standard Slatertype-orbital (STO) basis sets with triple-zeta quality double plus polarization functions (TZ2P) for all atoms. The FTIR, UV-Vis spectra and assignment of principal transitions and total density of state (TDOS) were extracted using the GaussSum 2.2 program. The comparison between experimental and calculated values showes that the experimental results correlate well with the predicted data.     

Synthesis and applications of graphene oxide aerogels in bone tissue regeneration: a review

Development of biocompatible porous supports is a promising strategy in the field of tissue engineering for the repair and regeneration of bone tissues with severe damage. Graphene oxide aerogels (GOAs) are excellent candidates for the manufacture of these systems due to their porosity, ability to imitate bone structure, and mechanical resistance, and according to their surface chemical reactivity, they can facilitate osseointegration, osteogenesis, osteoinduction and osteoconduction. In this review, synthesis of GOAs from the most primary source is described, and recent studies on the use of these functionalized carbonaceous foams as scaffolding for bone tissue regeneration are presented.     

Condensation of Diamantan-3-one with Malononitrile and Methyl and Ethyl Cyanoacetates in the Presence of Binder-Free FeHY and NiHy Zeolites

Russian Journal of Organic Chemistry - Binder-free iron- and nickel-containing micro-, meso-, and macroporous zeolites FeHY and NiHY were found to effectively catalyze Knoevenagel condensation of...     

Synthesis and Antiproliferative Activity of Novel Hydrazono Thiazolidene and Thiazole Derivatives Bearing Rhodanine Moiety

Russian Journal of General Chemistry - Some new fluoro-heterocyclic compounds containing thiazole and pyridine moities have been synthesized and studied for their antiproliferative activity....     

Mononuclear and Dinuclear Copper Complexes of Tridentate Redox-active Ligands with Tunable H-bonding Donors: Structure,Spectroscopy and H+/e− Reactivity

In this research article, we describe the synthesis and characterization of mononuclear and dinuclear Cu complexes bound by a family of tridentate redox-active ligands with tunable H-bonding donors. The mononuclear Cu-anion complexes were oxidized to the corresponding “high-valent” intermediates by oxidation of the redox-active ligand. These species were capable of oxidizing phenols with weak O−H bonds via H-atom abstraction. Thermodynamic analysis of the H-atom abstractions, which included reduction potential measurements, pK_a determination and kinetic studies, revealed that modification of the anion coordinated to the Cu and changes in the H-bonding donor did not lead to major differences in the reactivity of the “high-valent” CuY complexes (Y: hydroxide, phenolate and acetate), which indicated that the tridentate ligand scaffold acts as the H⁺ and e⁻ acceptor.     

Erratum to: Modification of Multiliposomal Nanocontainers with Albumin as a Method for Increasing Their Resistance to Enzymatic Hydrolysis

Colloid Journal - An Erratum to this paper has been published: https://doi.org/10.1134/S1061933X21330024     

The impact of monocity and hybridity of nanostructures on the thermal performance of Maxwellian thin-film flow with memory and Darcy–Forchheirmer effects

Journal of Thermal Analysis and Calorimetry - This article considers viscoelastic effects on the enhancement of transportation of heat in thin-film flow when the relaxation time phenomenon is...     

Stacking Gaussian processes to improve $$pK_a$$ p K a predictions in the SAMPL7 challenge

Journal of Computer-Aided Molecular Design - Accurate predictions of acid dissociation constants are essential to rational molecular design in the pharmaceutical industry and elsewhere. There has...     

The competitive behavior for O2 and CO2 reaction during char oxy-fuel combustion: effects of temperature and inherent minerals

Journal of Thermal Analysis and Calorimetry - Coal O2/CO2 combustion is a promising carbon capture and storage technology for coal-fired power plant. Char consumption rate prediction is essential...     

Molecular design of ambipolar redox-active molecules II: closed-shell systems

This mini-review highlights key structural features that should be taken into account when creating ambipolar redox-active closed-shell metal-free molecules. This type of compound is strongly required for the fabrication of all-organic ‘poleless’ batteries and semiconductors. The suggested strategies aimed at stabilization of both oxidized (cationic) and reduced (anionic) redox-states are based on the comprehensive analysis of the most successful structures taken from the recent publications.