Dinuclear nickel(II) complexes with ONO-pincer and coordinated aquo ligands as a robust homogeneous water oxidation catalyst

Russian Chemical Bulletin - A nickel(II) complex with the newly synthesized dicarboxamide ligand [H2LBZ][(CF3SO3)Cl] was explored as a water oxidation catalysis. All the synthesized compounds were...     

Determination of Lambda-Cyhalothrin and Malathion Residues in Locust by Gas Chromatography with Electron Capture Detection

Journal of Analytical Chemistry - A reliable, easy, and reproducible method was developed for the quantification of λ-cyhalothrin and malathion residues in desert locust. For the extraction, a...     

Design of donor–acceptor–donor (D–A–D) type small molecule donor materials with efficient photovoltaic parameters

Four Donor–Acceptor–Donor (D–A–D) type of donor molecules (M1‐M4) with triphenylamine (TPA) as donor moiety, thiophene as bridge, and thiazolothiazole as acceptor unit were designed and its photovoltaic parameters were equated with reference molecule “R.” DFT functional CAM‐B3LYP/6‐31G (d,p) was found best for geometry optimization and TD‐CAM‐B3LYP/6‐31G (d,p) was found suitable for excited state calculations. Among designed donor molecules, M4 manifests suitable lowest band gap of 4.73 eV, frontier molecular orbital energy levels as well as distinctive broad absorption of 455.3 nm due to the stronger electron withdrawing group. The electron‐withdrawing substituents contribute to red shifts of absorption spectra and better stabilities for designed molecules. The theoretically determined reorganization energies of designed donor molecules suggested excellent charge mobility property. The lower λ_e values in comparison with λ_h illustrated that these four donor materials would be ideal for electron transfer and M4 would be best amongst the investigated molecules with lowest λ_e of 0.0177. Furthermore, the calculated Voc of M4 is 2.04 V with respect to PC₆₀BM (phenyl‐C61‐butyric acid methyl ester). This study revealed that the designed donor materials are suitable and recommended for high performance organic solar cell devices.     

Effect of surface morphology on measurement and interpretation of boundary slip on superhydrophobic surfaces

Highly liquid repellent surfaces have been obtained by the combination of roughness and hydrophobicity. Studies have reported that the flow over such surfaces exhibits larger boundary slip as compared to the smooth hydrophobic surfaces. However, the surface roughness can also lead to apparent slip. Thus, the effect of the two factors, that is, wettability and roughness, needs to be segregated. In this study, we have measured the slippage of water on rough hydrophilic and hydrophobic surfaces using colloidal probe atomic force microscopy technique (CP‐AFM). Results showed that the effect of surface roughness on the measured slip is dominant over that of wettability. It was also found that slip on surfaces with sparsely distributed asperities is highly local and measurements on various locations give dissimilar results. The results suggested that the main reason of the larger slip, on rough hydrophobic surfaces, is likely to be the roughness and not the hydrophobicity. Moreover, it was also found that the slip does not vary considerably with the increase or decrease in the shear rate. Most likely, this kind of slip phenomena is caused by the apparent decrease of the drag force, because the nanoasperities on the surface restrict the probe from reaching the surface properly. Copyright © 2016 John Wiley & Sons, Ltd.     

Benchmark approach to search of cost-effective and accurate density functional for homolytic cleavage of C─Mg bond of Grignard reagent

Grignard reactions are of importance in organic chemistry for the synthesis β-keto esters and diethyl malonate, alcohols, aldehydes or ketones, monocarboxylic acids, and other organometallic compounds. Generally, the heterolytic dissociation of C─Mg bond in Grignard reagent is the key step in these reactions. Recently, homolytic cleavage of the C─Mg bond in Grignard reagents has been reported in the preparation of stable radicals. These reactive species react with other compounds, which result in the formation of hydrocarbons and their derivatives. Therefore, the study of homolytic cleavage of C─Mg bonds is quite vital to better understand the kinetics and thermodynamics of these reactions. In the current study, a benchmark approach is adopted to find a cost-effective and accurate density functional (DF) for bond dissociation energies measurement of the C─Mg bond of Grignard reagents. Twenty-nine DFs from 13 density functional theory (DFT) classes with three types of basis sets (Pople' 6-31G(d) and 6-311G(d), Dunning's aug-cc-pVDZ, and Karlsruhe' def2-SVP basis sets) are implemented for the measurement of dissociation energies of the C─Mg bond. Theoretical dissociation energy values are compared with experimental reported values of the C─Mg bond of selected Grignard reagents. TPSSTPSS of the meta-GGA class with 6-31G (d) basis set gave accurate results, and its Pearson's correlation is 0.95. SD, root mean square deviation, and mean unsigned error of this method are 2.36 kcal mol⁻¹, 2.33 kcal mol⁻¹, and −0.46 kcal mol⁻¹, respectively. TPSSTPSS of the meta-GGA class is a one-electron, self-interaction, error-free Tao-Perdew-Staroverov-Scuseria functional that performed better with the 6-31G(d) basis set.     

Hypoglycemic and Anti-Inflammatory Effects of Triterpene Glycoside Fractions from Aeculus hippocastanum Seeds

Horse chestnut (Aesculus hippocastanum L.)-derived drugs have shown their potential in biomedical applications. The seed of A. hippocastanum contains various kinds of chemical compounds including phenolics, flavonoids, coumarins, and triterpene saponins. Here, we investigated the chemical components in A. hippocastanum L. grown in Uzbekistan, which has not yet been studied in detail. We identified 30 kinds of triterpene saponins in an extract of A. hippocastanum L. Classifying extracted saponins into eight fractions, we next studied the hypoglycemic and the anti-inflammatory activities of escin and its derivatives through in vivo experiments. We came by data indicating the highest (SF-1 and SF-2) and the lowest (SF-5 and SF-8) antidiabetic and anti-inflammatory effects of those eight fractions. These results imply the prospective use of A. hippocastanum L. grown in Uzbekistan in the production of pharmaceutical drugs to treat diabetes and inflammation.     

Radiobiokinetic evaluation of domestic cold kits

Domestically produced diagnostic cold kits, viz. glucoheptonate (GH), diisopropyliminodiacetic acid (DISIDA), dimercaptosuccinic acid (DMSA), diethylenetriamine-pentaacetic acid (DTPA), methylenediphosphonate (MDP) and Sn-colloid were labeled with^99mTc and their in-vivo distribution in experimental animals (rats) was evaluated prior to use in humans for diagnostic scanning. The biodistribution pattern was found in accordance with the latest guidelines of the International Atomic Energy Agency (IAEA), which serve as a standard for small scale producers.     

Bone Grafts and Substitutes in Dentistry: A Review of Current Trends and Developments

After tooth loss, bone resorption is irreversible, leaving the area without adequate bone volume for successful implant treatment. Bone grafting is the only solution to reverse dental bone loss and is a well-accepted procedure required in one in every four dental implants. Research and development in materials, design and fabrication technologies have expanded over the years to achieve successful and long-lasting dental implants for tooth substitution. This review will critically present the various dental bone graft and substitute materials that have been used to achieve a successful dental implant. The article also reviews the properties of dental bone grafts and various dental bone substitutes that have been studied or are currently available commercially. The various classifications of bone grafts and substitutes, including natural and synthetic materials, are critically presented, and available commercial products in each category are discussed. Different bone substitute materials, including metals, ceramics, polymers, or their combinations, and their chemical, physical, and biocompatibility properties are explored. Limitations of the available materials are presented, and areas which require further research and development are highlighted. Tissue engineering hybrid constructions with enhanced bone regeneration ability, such as cell-based or growth factor-based bone substitutes, are discussed as an emerging area of development.     

Biocomputational Screening of Natural Compounds against Acetylcholinesterase

Alzheimer’s disease (AD) is the most common form of dementia and is characterized by irreversible and progressive neurodegeneration. Cholinergic dysfunction has been reported in AD, and several cholinesterase inhibitors, including natural compounds and synthetic analogs, have been developed to treat the disease. However, there is currently no treatment for AD, as most drug-like compounds have failed in clinical trials. Acetylcholinesterase (AChE) is the target of most drugs used commercially to treat AD. This work focused on screening natural compounds obtained from the ZINC database (224, 205 compounds) against AChE to identify those possibly capable of enabling the management of AD. Indirubin and dehydroevodiamine were the best potential AChE inhibitors with free binding energies of −10.03 and −9.00 kcal/mol, respectively. The key residue (His⁴⁴⁷) of the active site of AChE was found to participate in complex interactions with these two molecules. Six H-bonds were involved in the ‘indirubin–AChE’ interaction and three H-bonds in the ‘dehydroevodiamine–AChE’ interaction. These compounds were predicted to cross the blood–brain barrier (BBB) and to exhibit high levels of intestinal absorption. Furthermore, ‘indirubin–AChE’ and ‘dehydroevodiamine–AChE’ complexes were found to be stable, as determined by root mean square deviation (RMSD) during a 50 ns molecular dynamics simulation study. Based on the free binding energies and stabilities obtained by simulation studies, we recommend that experimental studies be undertaken on indirubin and dehydroevodiamine with a view towards their potential use as treatments for AD.