Effect of strain on the electronic structure and polaronic conductivity of LiFePO.

Improving the electronic properties of active cathode materials can significantly impact the design of rechargeable batteries. In this study, we investigated the influence of micro-strain on the structural and electronic properties of LiFePO (LFP) by performing combined core-level spectroscopy analysis and electrical conductivity measurements. High-resolution X-ray diffraction measurements, followed by Rietveld refinement analysis, revealed an increase in unit cell parameters due to the enhanced micro-strain in the lattice structure.

Presence of heavy metals in over the counter teeth whitening products- An evaluative study.

Background: Dentistry plays a crucial role in shaping the facial aesthetics of a person and thus boosts self-esteem. Tooth discolouration is one of the significant cosmetic problems and hence, many teeth whitening products are widely used for discolouration. However, these products may have heavy metals or chemicals that can affect the tooth and other organs.

Tunable electronic structure of heterosite FePO: an in-depth structural study and polaron transport.

The development of better electrode materials for lithium-ion batteries has been intensively investigated both due to their fundamental scientific aspects as well as their usefulness in technological applications. The present technological development of rechargeable batteries is hindered by fundamental challenges, such as low energy and power density, short lifespan, and sluggish charge transport kinetics. Among the various anode materials proposed, heterosite FePO (h-FP) has been found to intercalate lithium and sodium ion hosts to obtain novel rechargeable batteries.

Synthesis, crystal structure elucidation, DFT analysis, drug-likeness and ADMET evaluation and molecular docking studies of triazole derivatives: Binary inhibition of spike protein and ACE2 receptor protein of COVID-19.

The recent incidence of terrible acute respiratory syndrome coronavirus 2 (SARS CoV-2) has presently experienced some noteworthy mutations since its discovery in 2019 in Wuhan, China. The present research work focuses on the synthesis of three triazole derivatives (BMTPP, BMTTP, and BMTIP) and their inhibition activities against SARS-Cov-2 spike and ACE2 receptor proteins. The crystal structure for BMTTP was determined by the SCXRD method and optimized geometrical parameters for the three triazole derivatives were obtained by DFT calculations.

Size dependent electronic structure of LiFePO probed using X-ray absorption and Mössbauer spectroscopy.

We present the combined Mössbauer and X-ray absorption spectroscopy investigation of the electronic structure and local site symmetry of Fe in olivine structured LiFePO (LFP) with crystallite size (CS). The lattice parameters are found to contract with a decrease in CS, monotonously, whereas the electronic structural parameters exhibit two different regions with a threshold anomaly of around ≈30 nm. Fe Mössbauer studies reveal the coexistence of Fe and Fe sites and their relative concentrations are mainly determined by CS, which provides a comprehensive insight into the electronic structure of LFP at the mesoscopic level.

Effect of crystallite size on the phase transition behavior of heterosite FePO.

For advanced lithium-ion battery technology, olivine-based cathodes are considered to be the most dominant and technologically recognized materials. The extraction of lithium ions from olivine LiFePO results in the two-phase mixture with heterosite FePO exhibiting a deintercalation potential of 3.45 V vs.

Size induced structural changes in maricite-NaFePO: an in-depth study by experiment and simulations.

Rechargeable batteries based on the most abundant elements, such as sodium and iron, have a great potential in the development of cost effective sodium ion batteries for large scale energy storage devices. We report, for the first time, crystallite size dependent structural investigations on maricite-NaFePO through X-ray diffraction, X-ray absorption spectroscopy and theoretical simulations. Rietveld refinement analysis on the X-ray diffraction data reveals that a decrease in the unit cell parameters leads to volume contraction upon reduction in the crystallite size.

Direct evidence for the influence of lithium ion vacancies on polaron transport in nanoscale LiFePO.

Improving the electronic conductivity in lithium-based compounds can considerably impact the design of rechargeable batteries. Here, we explore the influence of lithium ion vacancies on the electronic conductivity of LiFePO4, an active cathode material, by varying the crystallite sizes. We find that about 17% lithium ion vacancy concentration leads to an enhancement in electronic conductivity of about two orders of magnitude at 313 K with respect to our initial crystallite size.

Synthesis, computational quantum chemical study, in silico ADMET and molecular docking analysis, in vitro biological evaluation of a novel sulfur heterocyclic thiophene derivative containing 1,2,3-triazole and pyridine moieties as a potential human topoisomerase IIα inhibiting anticancer agent.

Computational quantum chemical study and biological evaluation of a synthesized novel sulfur heterocyclic thiophene derivative containing 1,2,3-triazole and pyridine moieties namely BTPT [2-(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)-6-methoxy-4-(thiophen-2-yl) pyridine] was presented in this study. The crystal structure was determined by SCXRD method. For the title compound BTPT, spectroscopic characterization like H NMR, C NMR, FTIR, UV-vis were carried out theoretically by computational DFT method and compared with experimental data.

Effect of surfactant concentration on textural characteristics and biomineralization behavior of mesoporous bioactive glasses.

We report mesoporous bioactive glasses (MBGs) with different pore architecture synthesized using the supramolecular chemical approach using acid assisted sol-gel method followed by evaporation induced self-assembly (EISA) process. The surfactant of non-ionic block co-polymer used in the present work act as structure directing agent (SDA) with varying amount, which brings different textural properties. As prepared glasses possess wormhole-like mesostructure with different textural characteristics and it varies with surfactant concentrations.

Valproic Acid Induces Endothelial-to-Mesenchymal Transition-Like Phenotypic Switching.

Valproic acid (VPA), a histone deacetylase (HDAC) inhibitor, is a widely used anticonvulsant drug that is currently undergoing clinical evaluation for anticancer therapy due to its anti-angiogenic potential. Endothelial cells (ECs) can transition into mesenchymal cells and this form of EC plasticity is called endothelial-to-mesenchymal transition (EndMT), which is widely implicated in several pathologies including cancer and organ fibrosis. However, the effect of VPA on EC plasticity and EndMT remains completely unknown.

Mesoporous 45S5 bioactive glass: synthesis, in vitro dissolution and biomineralization behavior.

The development of a new generation of biomaterials includes a sol-gel process to obtain glass foams, which is a well established method for CaO-SiO-PO compositions, but is not yet recognized for Bioglass® containing sodium oxide. In this study, we report, for the first time, the synthesis of a mesoporous 45S5 bioactive glass with superior textural characteristics and its in vitro dissolution and biomineralization behavior. Wormhole-like bioactive mesostructured 45S5 glass has been synthesized by an acid assisted sol-gel method followed by an evaporation induced self-assembly process.

Synthesis, structural elucidation, antioxidant, CT-DNA binding and molecular docking studies of novel chloroquinoline derivatives: Promising antioxidant and anti-diabetic agents.

The synthesized novel chloroquinoline derivatives 1-(2-chloro-4-phenylquinolin-3-yl)ethanone (CPQE), 1-(2,6-dichloro-4-phenylquinolin-3-yl)ethanone (DCPQE), methyl 2,6-dichloro-4-phenylquinoline-3-carboxylate (MDCPQC),methyl 2-chloro-4-methylquinoline-3-carboxylate (MCMQC) were subjected to the elementary analysis like FT-IR, NMR and Mass spectra using GCMS. Also, single crystal X-ray diffraction study was executed for the compound MDCPQC. The crystal packing is stabilized by C-H…π and π-π interactions and also Chlorine-Chlorine short intermolecular contacts generating a three-dimensional supramolecular network.

Impact of total arterial revascularization on long term survival: A systematic review and meta-analysis of 130,305 patients.

Objectives: This meta-analysis compares total arterial revascularization (TAR) versus conventional coronary artery bypass and additionally to two arterial grafts.

Methods: We searched MEDLINE and EMBASE Databases from 1996-to-2016 for studies comparing TAR versus non-TAR for multi-vessel surgical revascularization. Data were extracted by 2 independent investigators.

Identification of second arginine-glycine-aspartic acid motif of ovine vitronectin as the complement C9 binding site and its implication in bacterial infection.

Vitronectin (Vn), a multifunctional protein of blood and extracellular matrix, interacts with complement C9. This interaction may modulate innate immunity. Details of Vn-C9 interactions are limited.

Crystal structure of [(2S,3R)-3-hy-droxy-3-phenyl-butan-2-yl]pyrrolidinium chloride.

In the title mol-ecular salt, C14H22NO(+)·Cl(-), the pyrrolidinium ring adopts a twisted conformation about one of the N-C bonds. It is oriented at a dihedral angle of 42.0 (1)° with respect to the benzene ring.

The N-terminal segment of glyceraldehyde-3-phosphate dehydrogenase of Haemonchus contortus interacts with complements C1q and C3.

Haemonchus contortus, an economically important blood-sucking parasite of sheep and goats, survives the harsh host gut environment by secreting a number of proteins referred as excretory/secretory (ES) products. Glyceraldehyde-3-phosphate dehydrogenase (GAPDH), a glycolytic enzyme, is one of the components of H. contortus ES products.

Crystal structure of (E)-N-[(2-chloro-6-meth-oxy-quinolin-3-yl)methyl-idene]-9-ethyl-9H-carbazol-3-amine.

In the title compound, C25H20ClN3O, the C=N bond of the central imine group adopts an E conformation. The mean planes through the essentially planar carbazole [maximum deviation = 0.052 (2)Å] and quinoline [maximum deviation = 0.

Crystal structure of (E)-N-(3,3-di-phenyl-allyl-idene)-9-ethyl-9H-carbazol-3-amine.

In the title compound, C29H24N2, the C=N bond of the central imine group adopts an E conformation. The dihedral angles between the mean plane of the essentially planar carbazole ring system [r.m.

Crystal structure of (Z)-3-(4-meth-oxy-benzyl-idene)-2,3-di-hydro-benzo[b][1,4]thia-zepin-4(5H)-one.

In the title compound, C17H15NO2S, the two C atoms linking the S and carbonyl C atoms of the seven-membered thia-zepine ring are disordered over two sites, with occupancies of 0.511 (4) and 0.489 (4); both disorder components adopt distorted twist-boat conformations.

Crystal structure of methyl 2-[2,4-bis-(4-fluoro-phen-yl)-3-aza-bicyclo-[3.3.1]nonan-9-yl-idene]hydrazine-carboxyl-ate.

In the title compound, C22H23F2N3O2, the bicyclic ring system exists in a twin-chair conformation with an equatorial disposition of the 4-fluoro-phenyl groups on the heterocycle. These aromatic rings are inclined to one another by 19.4 (1)°.

Crystal structure of methyl 6-meth-oxy-11-(4-meth-oxy-phen-yl)-16-methyl-14-phenyl-8,12-dioxa-14,15-di-aza-tetra-cyclo-[8.7.0.0(2,7).0(13,17)]hepta-deca-2(7),3,5,13(17),15-penta-ene-10-carboxyl-ate.

In the title compound, C30H28N2O6, the pyran ring adopts a slightly distorted half-chair conformation and the pyrone ring adopts an envelope conformation, with the C atom bearing the carboxyl-ate group as the flap. The pyrazole ring [maximum deviation = 0.002 (2) Å] forms a dihedral angle of 13.

An eco-friendly and water mediated product selective synthesis of 2-aminopyrimidines and their in vitro anti-bacterial evaluation.

A greener water mediated protocol for the efficient synthesis of a library of 2-amino-6-styryl pyrimidines (4) and their dihydro analogues (3) has been reported. Most of the saturated compounds (3) rather than their unsaturated analogues (4) showed better anti-bacterial (in vitro) activity against three human pathogens viz. Staphylococcus aureus, Klebsiella pneumonia and Escherichia coli.

Bio-inspired synthesis of microporous bioactive glass-ceramic using CT-DNA as a template.

We report, for the first time, bio-inspired synthesis of a bioactive glass-ceramic with superior textural properties in atmospheric conditions using CT-DNA as template. The phase composition, structure, morphology, and textural properties of the bioactive glass sample were evaluated with various analytical techniques before and after in vitro tests. The BET surface area analysis of the obtained glass-ceramic sample reveals that it possesses a high surface area with a range of (micro- to meso-) pore sizes.