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https://www.readbyqxmd.com/read/29150809/molecular-properties-of-metal-difluorides-and-their-interactions-with-co2-and-h2o-molecules-a-dft-investigation
#1
Agnes Lincy Arokiyanathan, Senthilkumar Lakshmipathi
A computational study of metal difluorides (MF2; M = Ca to Zn) and their interactions with carbon dioxide and water molecules was performed. The structural parameter values obtained and the results of AIM analysis and energy decomposition analysis indicated that the Ca-F bond is weaker and less ionic than the bonds in the transition metal difluorides. A deformation density plot revealed the stablizing influence of the Jahn-Teller effect in nonlinear MF2 molecules (e.g., where M= Sc, Ti, Cr). An anaysis of the metal K-edge peaks of the difluorides showed that shifts in the edge energy were due to the combined effects of the ionicity, effective nuclear charge, and the spin state of the metal...
November 18, 2017: Journal of Molecular Modeling
https://www.readbyqxmd.com/read/29149422/interrelationships-among-hydrogen-permeation-physiochemical-properties-and-early-adsorption-abilities-of-titanium
#2
Fang Jia, Lei Zhou, Wangxi Wu
This study aimed to investigate if the titanium samples with low hydrogen permeation which treated with a novel etching combination: phosphoric acid and sodium fluoride could influence the surface physiochemical properties and early adsorption ability. Titanium samples were treated with three different concentrations of the new formula, as groups A, B and C, and treated with the traditional etching formula, as group T. Zeta potential, contact angle, X-ray photoelectron spectroscopy (XPS) and fibronectin (FN)/vitronectin (VN) adsorption of Sprague-Dawley (SD) rat tibial osteotomies in the initial 30min and MG-63 adsorption in the initial 24 h were detected...
November 17, 2017: Journal of Materials Science. Materials in Medicine
https://www.readbyqxmd.com/read/29149065/calcined-chitosan-supported-layered-double-hydroxides-an-efficient-and-recyclable-adsorbent-for-the-removal-of-fluoride-from-an-aqueous-solution
#3
Hanjun Wu, Huali Zhang, Qingxue Yang, Dongsheng Wang, Weijun Zhang, Xiaofang Yang
In this work, calcined chitosan-supported layered double hydroxides (CSLDO) were synthesized through a co-precipitation method that restrained the particles' aggregation of LDHs and exhibited huge specific surface areas, which can enhance the fluoride adsorption capacity. CSLDOs were characterized by physical and chemical methods and used for fluoride adsorption in an aqueous solution. The results indicated that the nanoparticles were constructed first and then assembled to form a porous and layered structure, and chitosan-supported layered double hydroxides (CSLDHs) calcined at 400 °C (CSLDO400) showed the highest specific surface area of 116...
November 17, 2017: Materials
https://www.readbyqxmd.com/read/29148983/densification-of-chlorine-doped-continuous-cnt-sheet-polyvinylidene-fluoride-sandwich-film-and-improvement-of-mechanical-and-dielectric-properties
#4
Jiyong Liang, Yizhuo Gu, Zhenchong Zhang, Shaokai Wang, Min Li, Zuoguang Zhang
The compacting structure of chlorine-doped continuous CNT sheet/polyvinylidene fluoride (Cl-CNT sheet/PVDF) was successfully optimized by means of hot-press treatment to improve mechanical and dielectric properties with high densification degree. Then, the densified Cl-CNT sheet/PVDF dielectric layer was inserted between two PVDF insulating layers to fabricate sandwich composite. It is found that the dielectric and mechanical properties are effectively enhanced, with the dielectric permittivity of 40.4 (@102 Hz), dielectric loss of 0...
November 17, 2017: Nanotechnology
https://www.readbyqxmd.com/read/29147697/role-of-spin-orbit-interaction-on-the-nonlinear-optical-response-of-cspbco3f-using-dft
#5
E Narsimha Rao, G Vaitheeswaran, Ali H Reshak, S Auluck
We explore the effect of spin-orbit interaction (SOI) on the electronic and optical properties of CsPbCO3F using the full potential linear augmented plane wave method with the density functional theory (DFT) approach. CsPbCO3F is known for its high powder second harmonic generation (SHG) coefficient (13.4 times (d36 = 0.39 pm V(-1)) that of KH2PO4 (KDP)). Calculations are done for many exchange correlation (XC) potentials. After the inclusion of SOI, the calculated Tran-Blaha modified Becke-Johnson (TB-mBJ) band gap of 5...
November 17, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/29144749/synthesis-and-reactivity-of-a-low-coordinate-iron-ii-hydride-complex-applications-in-catalytic-hydrodefluorination
#6
Nicholas M Hein, Fraser S Pick, Michael D Fryzuk
A low-coordinate iron hydride complex bearing an unsymmetrical NpN (enamido-phosphinimine) ligand scaffold was synthesized and fully characterized. Insertion reactivity with azobenzene, 3-hexyne, and 1-azidoadamantane was explored, and the isolated products were analogous to previously reported β-diketiminate iron hydride insertion products. Surprisingly, the NpN iron hydride displays unprecedented reactivity toward hexafluorobenzene, affording an NpN iron fluoride complex and pentafluorobenzene as products...
November 16, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/29144402/characterization-of-non-derivatized-cellulose-samples-by-size-exclusion-chromatography-in-tetrabutylammonium-fluoride-dimethylsulfoxide-tbaf-dmso
#7
Jérémy Rebière, Antoine Rouilly, Vanessa Durrieu, Frédéric Violleau
This paper deals with the use of tetrabutylammonium fluoride/dimethylsulfoxide (TBAF/DMSO) to characterize the molar mass distribution of non-derivatized cellulosic samples by size exclusion chromatography (SEC). Different cellulose samples with various average degree of polymerization (DP) were first solubilized in this solvent system, with increasing TBAF rates, and then analyzed by SEC coupled to a refractive index detector (RID), using DMSO as mobile phase. The Molar Masses (MM) obtained by conventional calibration were then discussed and compared with suppliers' data and MM determined by viscosimetry measurements...
November 16, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/29144020/combining-click-sulfur-vi-fluoride-exchange-with-photoiniferters-a-facile-fast-and-efficient-strategy-for-postpolymerization-modification
#8
Peixi Wang, Yishi Dong, Xiaowen Lu, Zhaoqiang Wu, Hong Chen
"Click" type reactions represent the currently most prevalent postpolymerization strategy for the preparation of functional polymeric materials. Herein, a novel photoiniferter agent 4-(fluorosulfonyl)benzyl diethylcarbamodithioate (FSB-DECT) containing both dithiocarbamates and sulfonyl fluoride moieties is developed to act as both photoinitiator and click sulfur(VI)-fluoride exchange (SuFEx) agent. The photopolymerization behavior of FSB-DECT is demonstrated via standard photoiniferter-mediated polymerization for various types of monomer including N-isopropylacrylamide (NIPAAm), glycidyl methacrylate, and vinyl acetate (VAc)...
November 16, 2017: Macromolecular Rapid Communications
https://www.readbyqxmd.com/read/29143469/reaction-of-thiocarbonyl-fluoride-formed-from-difluorocarbene-with-amines
#9
Ji-Chang Xiao, Jiao Yu, Jinhong Lin
The reaction of thiocarbonyl fluoride generated from difluorocarbene with various amines under mild conditions is described. Secondary amines, primary amines, and o-phenylenediamines are converted to thiocarbamoyl fluorides, isothiocyanates, and difluoromethylthiolated heterocycles, respectively. Thiocarbamoyl fluorides were further transformed into trifluoromethylated amines using a one-pot process. As thiocarbonyl fluoride is generated in situ and is rapidly fully converted in one pot under mild conditions, no special safety precautions are needed...
November 16, 2017: Angewandte Chemie
https://www.readbyqxmd.com/read/29143364/automated-preparation-of-2-18-f-fluoropropionate-labelled-peptides-using-a-flexible-multi-stage-synthesis-platform-iphase-flexlab
#10
Mohammad B Haskali, Peter D Roselt, Rodney J Hicks, Craig A Hutton
Radiolabelled peptides are vital tools used in positron emission tomography (PET) imaging for the diagnosis of disease, drug discovery and biomedical research. Peptides are typically labelled through conjugation to a radiolabelled prosthetic group, which usually necessitates complex, multi-step procedures, especially for fluorine-18 labelled peptides. Herein, we describe the automated synthesis and formulation of 2-[(18) F]fluoropropionate labelled RGD-peptides through use of the iPHASE Flexlab as an effective dual-stage radiochemical synthesis module...
November 16, 2017: Journal of Labelled Compounds & Radiopharmaceuticals
https://www.readbyqxmd.com/read/29142780/molecular-mechanism-of-enzymatic-chlorite-detoxification-insights-from-structural-and-kinetic-studies
#11
Irene Schaffner, Georg Mlynek, Nicola Flego, Dominic Pühringer, Julian Libiseller-Egger, Leighton Coates, Stefan Hofbauer, Marzia Bellei, Paul G Furtmüller, Gianantonio Battistuzzi, Giulietta Smulevich, Kristina Djinović-Carugo, Christian Obinger
The heme enzyme chlorite dismutase (Cld) catalyzes the degradation of chlorite to chloride and dioxygen. Although structure and steady-state kinetics of Clds have been elucidated, many questions remain (e.g., the mechanism of chlorite cleavage and the pH dependence of the reaction). Here, we present high-resolution X-ray crystal structures of a dimeric Cld at pH 6.5 and 8.5, its fluoride and isothiocyanate complexes and the neutron structure at pH 9.0 together with the pH dependence of the Fe(III)/Fe(II) couple, and the UV-vis and resonance Raman spectral features...
November 3, 2017: ACS Catalysis
https://www.readbyqxmd.com/read/29142404/chalepin-a-compound-from-ruta-angustifolia-l-pers-exhibits-cell-cycle-arrest-at-s-phase-suppresses-nuclear-factor-kappa-b-nf-%C3%AE%C2%BAb-pathway-signal-transducer-and-activation-of-transcription-3-stat3-phosphorylation-and-extrinsic-apoptotic-pathway-in-non-small-cell
#12
Jaime Stella Moses Richardson, Norhaniza Aminudin, Sri Nurestri Abd Malek
Background: Plants have been a major source of inspiration in developing novel drug compounds in the treatment of various diseases that afflict human beings worldwide. Ruta angustifolia L. Pers known locally as Garuda has been conventionally used for various medicinal purposes such as in the treatment of cancer. Objective: A dihydrofuranocoumarin named chalepin, which was isolated from the chloroform extract of the plant, was tested on its ability to inhibit molecular pathways of human lung carcinoma (A549) cells...
October 2017: Pharmacognosy Magazine
https://www.readbyqxmd.com/read/29142349/interesting-skeletal-radiologic-and-scintigraphic-outcomes-and-their-logical-clinical-conclusions
#13
Ranadheer Manthri, Tejonath Gadepalli, Deepthi Pathapati, Vvs Prabhakar Rao
Skeletal scintigraphy with (99m)Tc-methylene diphosphonate and 18-fluorine-fluoride the main stay in cancer follow-up for early detection of skeletal metastasis often reveal confusing and conflicting findings requiring proper interpretation in conjunction with clinical-radiological correlation. A series of commonly encountered findings are presented for elucidation.
October 2017: Indian Journal of Nuclear Medicine: IJNM: the Official Journal of the Society of Nuclear Medicine, India
https://www.readbyqxmd.com/read/29140700/high-pressure-behavior-of-silver-fluorides-up-to-40-gpa
#14
Adam Grzelak, Jakub Gawraczyński, Tomasz Jaroń, Dominik Kurzydłowski, Armand Budzianowski, Zoran Mazej, Piotr J Leszczyński, Vitali B Prakapenka, Mariana Derzsi, Viktor V Struzhkin, Wojciech Grochala
A combined experimental-theoretical study of silver(I) and silver(II) fluorides under high pressure is reported. For Ag(I), the CsCl-type structure is stable to at least 39 GPa; the overtone of the IR-active mode is seen in the Raman spectrum. Its Ag(II)F2 sibling is a unique compound in many ways: it is more covalent than other known difluorides, crystallizes in a layered structure, and is enormously reactive. Using X-ray diffraction and guided by theoretical calculations (density functional theory), we have been able to elucidate crystal structures of high-pressure polymorphs of AgF2...
November 15, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/29140388/titanium-activates-the-dna-damage-response-pathway-in-oral-epithelial-cells-a-pilot-study
#15
Fernando Suárez-López Del Amo, Ivan Rudek, Vivian Petersen Wagner, Manoela D Martins, Francisco O'Valle, Pablo Galindo-Moreno, William V Giannobile, Hom-Lay Wang, Rogerio M Castilho
PURPOSE: To evaluate the effect of titanium (Ti) particles on oral epithelial cell homeostasis and the potential of dental implants to release Ti debris upon insertion. MATERIALS AND METHODS: Dental implants with varying surface treatments were employed to determine the feasibility of particle release during implant placement as well as the impact of free Ti debris on oral epithelial cells. Ti particles derived from implant surfaces were isolated and cultured in direct contact with normal oral epithelial cells for 48 hours...
November 2017: International Journal of Oral & Maxillofacial Implants
https://www.readbyqxmd.com/read/29140356/on-sagnac-frequency-splitting-in-a-solid-state-ring-raman-laser
#16
Wei Liang, Anatoliy Savchenkov, Vladimir Ilchenko, Robert Griffith, Edwin De Cuir, Steven Kim, Andrey Matsko, Lute Maleki
We report on an accurate measurement of the frequency splitting of an optical rotating ring microcavity made out of calcium fluoride. By measuring the frequencies of the clockwise and counter-clockwise coherent Raman emissions confined in the cavity modes, we show that the frequency splitting is inversely proportional to the refractive index of the cavity host material. The measurement has an accuracy of 1% and unambiguously confirms the classical theoretical prediction based on special theory of relativity...
November 15, 2017: Optics Letters
https://www.readbyqxmd.com/read/29137930/mitigating-external-and-internal-cathode-fouling-using-a-polymer-bonded-separator-in-microbial-fuel-cells
#17
Wulin Yang, Ruggero Rossi, Yushi Tian, Kyoung-Yeol Kim, Bruce E Logan
Microbial fuel cell (MFC) cathodes rapidly foul when treating domestic wastewater, substantially reducing power production over time. Here a wipe separator was chemically bonded to an activated carbon air cathode using polyvinylidene fluoride (PVDF) to mitigate cathode fouling and extend cathode performance over time. MFCs with separator-bonded cathodes produced a maximum power density of 190 ± 30 mW m(-2) after 2 months of operation using domestic wastewater, which was ∼220% higher than controls (60 ± 50 mW m(-2)) with separators that were not chemically bonded to the cathode...
November 4, 2017: Bioresource Technology
https://www.readbyqxmd.com/read/29137121/human-mesenchymal-stem-cells-growth-and-osteogenic-differentiation-on-piezoelectric-poly-vinylidene-fluoride-microsphere-substrates
#18
R Sobreiro-Almeida, M N Tamaño-Machiavello, E O Carvalho, L Cordón, S Doria, L Senent, D M Correia, C Ribeiro, S Lanceros-Méndez, R Sabater I Serra, J L Gomez Ribelles, A Sempere
The aim of this work was to determine the influence of the biomaterial environment on human mesenchymal stem cell (hMSC) fate when cultured in supports with varying topography. Poly(vinylidene fluoride) (PVDF) culture supports were prepared with structures ranging between 2D and 3D, based on PVDF films on which PVDF microspheres were deposited with varying surface density. Maintenance of multipotentiality when cultured in expansion medium was studied by flow cytometry monitoring the expression of characteristic hMSCs markers, and revealed that cells were losing their characteristic surface markers on these supports...
November 11, 2017: International Journal of Molecular Sciences
https://www.readbyqxmd.com/read/29136913/direct-detection-of-fluoride-ions-in-aquatic-samples-by-surface-enhanced-raman-scattering
#19
Xueliang Li, Ming Zhang, Yue Wang, Xiaolei Wang, Hao Ma, Peng Li, Wei Song, Xiao Xia Han, Bing Zhao
Given the strong hydration propensity of fluoride ions, it is difficult to detect fluoride, especially inorganic fluoride, in aqueous samples. Resolving the issue of fluoride detection in aqueous samples is a scientific undertaking of great practical significance. Herein, we propose a new method for the sensitive and selective detection of fluoride in aqueous samples without the addition of organic solvents. The method involves surface-enhanced Raman spectroscopy using 1,4-diketo-3,6-diphenylpyrrolo[3,4-c]pyrrole (DPP) compounds and Ag nanoparticles...
February 1, 2018: Talanta
https://www.readbyqxmd.com/read/29136849/simultaneous-determination-of-three-estrogens-in-human-saliva-without-derivatization-or-liquid-liquid-extraction-for-routine-testing-via-miniaturized-solid-phase-extraction-with-lc-ms-ms-detection
#20
Xiaoguang Sunny Li, Shu Li, Gottfried Kellermann
Accurate quantitation of estrogens (i.e, estrone (E1), estradiol (E2) and estriol (E3)) is valuable for clinical assessment of human health and disease. Alterations in estrogen levels have been implicated in numerous pathological conditions. However, inadequacies in sensitivity and specificity, cumbersome sample preparation and invasive specimen collection hamper the usability of available methods for clinical applications. Herein, a simple, rapid, highly sensitive and specific LC-MS/MS method was developed and validated for the simultaneous determination of three estrogens in human saliva providing a non-invasive alternative to conventional blood samples...
February 1, 2018: Talanta
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