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strong ion

Jinchun Qiu, Daniel K Unruh, Anthony Frank Cozzolino
Density Functional Theory calculations were used to design an anion receptor that utilizes antimony(III) secondary bonding interactions. Calculations were performed on promising motifs found in the chemical literature where two antimony sites were found in close proximity to a halide anion. The study was extended to a structurally related class of 1,3,2-benzodioxastibole derivatives to elucidate their potential for binding halide ions. Multiple geometric conformations were evaluated and various ratios of halide anions were considered...
October 21, 2016: Journal of Physical Chemistry. A
Abdul K Parchur, Qifei Li, Anhong Zhou
We report the synthesis, characterization, and application of Prussian blue (PB) functionalized CaMoO4:Eu@SiO2@Au nanorod hybrid nanoparticles (HNPs), with multimodal capabilities such as fluorescence imaging, surface-enhanced Raman spectroscopy (SERS) detection and photothermal therapy (PTT). The average size of CaMoO4:Eu@SiO2 NPs was 206 nm. The HNPs are highly dispersible in water for several weeks without settling and show a strong absorption in the near-infrared region, overlapping with the PB absorption between 600 nm and 1000 nm and the surface plasmon resonance of Au nanorods around 800 nm...
October 21, 2016: Biomaterials Science
Mangesh I Chaudhari, Jijeesh R Nair, Lawrence R Pratt, Fernando A Soto, Perla B Balbuena, Susan Rempe
Lithium ion solvation and diffusion properties in ethylene carbonate (EC) and propylene carbonate (PC) are studied by molecular simulation, experiments, and electronic structure calculations. Studies carried out in water provide a reference for interpretation. Classical molecular dynamics simulation results are compared to ab initio molecular dynamics to as- sess non-polarizable force field parameters for solvation structure of the carbonate solvents. Quasi-chemical theory (QCT) is adapted to take advantage of four-fold occupancy of the near-neighbor solvation structure observed in simulations, and used to calculate solvation free energies...
October 21, 2016: Journal of Chemical Theory and Computation
Meng-Juan Zhang, Hong-Xi Li, Hai-Yan Li, Jian-Ping Lang
Solvothermal reactions of 5-phenylpyrimidine-2-thiol (5-phpymtH) with equimolar CuBr afforded one hexanuclear cluster [Cu6(μ3-5-phpymt)6] (1) along with a tetranuclear by-product [{(Cu2Br)(μ-5-phpymtH)}(μ3-5-phpymt)]2 (2). A two dimensional (2D) polymer [Cu4(μ5-5-phpymt)2(μ-Br)2]n (3) was isolated from the reaction of 5-phpymtH with two equiv. of CuBr. Analogous reactions of 5-phpymtH with one or four equiv. of CuI produced one tetranuclear cluster [{Cu2(μ-5-phpymtH)(μ-5-phpymt)}(μ3-I)]2 (4) and one 2D polymer [Cu6I2(μ4-I)2(μ4-5-phpymt)2]n (5)...
October 21, 2016: Dalton Transactions: An International Journal of Inorganic Chemistry
Nicolas Rouleau, Lukasz M Karbowski, Michael A Persinger
Synthetic experimental substrates are indispensable tools which can allow researchers to model biological processes non-invasively in three-dimensional space. In this study, we investigated the capacities of an electroconductive material whose properties converge upon those of the brain. An electrically conductive material composed of carbohydrates, proteins, fats, ions, water, and trace amounts of other organic compounds and minerals was classically conditioned as inferred by electrophysiological measurements...
2016: PloS One
Sujin Seo, Huiyeong Ju, Seulgi Kim, In-Hyeok Park, Eunji Lee, Shim Sung Lee
Homo- and heteronuclear group 12 metal (Zn(2+), Cd(2+), and Hg(2+)) complexes 1-6 containing a newly designed 18-membered N2O2S2 macrocycle incorporating two pyridine subunits (L) were prepared and structurally characterized. The individual complexes isolated exhibit unusual stoichiometries, geometries, oxidation states, and structural topologies and include an infinite mercurous complex and a heteronuclear dumbbell-shaped complex. Both the Zn(II) complex [Zn(L)][ZnBr4] (1) and the Cd(II) complex [Cd(L)Br2] (2) are mononuclear, with the metal ion located inside the macrocyclic cavity...
October 20, 2016: Inorganic Chemistry
Debojit Bhattacharya, Suranjan Shil, Anirban Misra, Laimutis Bytautas, Douglas J Klein
Here we study a set of novel magnetic organic molecular species with different halide ions (fluoride, chloride, bromide) absorbed ~2Å above or below the center of an aromatic π-ring in an m-aminyl diradical. Focus is on the nature of anion-π interaction and its impact on magnetic properties, specifically on magnetic anisotropy and on intramolecular magnetic exchange coupling. In the development of single molecule magnets, magnetic anisotropy is considered to be the most influential factor. A new insight regarding the magnetic anisotropy which determines the barrier height for relaxation of magnetization of m-aminyl diradical-derived anionic complexes is obtained from calculations of the axial Zero-Field-Splitting (ZFS) parameter D...
October 20, 2016: Journal of Physical Chemistry. A
Chuanguang Yao, Hongxin Song, Ying Wan, Kefeng Ma, Chenyu Zheng, Hongda Cui, Peng Xin, Xubo Ji, Sheng-Yuan Deng
A porphyrin-based electro-photodynamic imaging system was fabricated for monitoring the concentration of oxygen. Distinct from the electrochemiluminescent (ECL) inability of numerous organic species in aqueous solutions, a strong and stable red irradiation at 634 nm could be stimulated electrochemically on zinc(II) meso-tetra(4-carboxyphenyl) porphine (ZnTCPP)/tetraoctylammonium bromide (TOAB) in the physiological condition. In terms of in situ electron paramagnetic resonance and ECL spectroscopies, the nature of ECL was thoroughly investigated, being exactly the chemiluminescence from singlet oxygen (1O2) produced during the successive electro-reduction of ZnTCPP...
October 20, 2016: ACS Applied Materials & Interfaces
Samuel A Neymotin, Benjamin A Suter, Salvador Dura-Bernal, Gordon M G Shepherd, Michele Migliore, William W Lytton
Corticospinal neurons (SPI), thick-tufted pyramidal neurons in motor cortex layer 5B that project caudally via the medullary pyramids, display distinct class-specific electrophysiological properties in vitro: strong sag with hyperpolarization, lack of adaptation, and a nearly linear frequency-current (FI) relationship. We used our electrophysiological data to produce a pair of large archives of SPI neuron computer models in two model classes: 1. Detailed models with full reconstruction; 2. Simplified models with 6 compartments...
October 19, 2016: Journal of Neurophysiology
Nir Kampf, Chunxian Wu, Yilin Wang, Jacob Klein
The surface structure of the trimeric surfactant tri(dodecyldimethylammonioacetoxy)-diethyltriamine trichloride (DTAD) on mica, and the interactions between two such DTAD-coated surfaces were determined using atomic force microscopy and a surface force balance. In an aqueous solution of 3 mM, five times the critical aggregation concentration (CAC), the surfaces are coated with worm-like micelles or hemi-micelles and larger (ca. 80 nm) bilayer vesicles. Repulsive normal interactions between the surfaces indicate a net surface charge and a solution concentration of ions close to that expected from the CAC...
October 19, 2016: Langmuir: the ACS Journal of Surfaces and Colloids
Yann Desfougères, Jean-Michel Poitou, Henri Wróblewski, Laure Béven
Spiralin is the most abundant protein of several species of spiroplasmas, helical, motile bacteria pathogenic for arthropods and plants. This amphiphilic protein is anchored to the outer face of the plasma membrane by a lipoylated N-terminal cysteine. Although spiroplasma pathogenicity in mammals is controversial, it was shown that spiralin is highly immunogenic and endowed with immunomodulatory activity. In this paper, we describe a high performance method for the purification of Spiroplasma melliferum spiralin under non-denaturing conditions...
October 12, 2016: Journal of Chromatography. B, Analytical Technologies in the Biomedical and Life Sciences
P Sławuta, G Sapikowski, B Sobieraj
: Buffer systems of blood and tissues, which have the ability to bind with and give up hydrogen ions, participate in maintaining the acid-base balance (ABB) of the organism. According to the classic model, the system of carbonic acid and bicarbonates, where the first component serves the role of an acid and the second a base, determines plasma pH. The so-called Stewart model, which assumes that ions in blood serum can be separated into completely dissociated - nonbuffer and not dissociated - buffer ions which may give up or accept H+ions, also describes the ABB of the organism...
September 1, 2016: Polish Journal of Veterinary Sciences
Aaron J Celestian, Caleb J Chappell, Melinda J Rucks, Pauline Norris
The ion exchange of yttrium, one of the five most critical rare-earth elements as outlined by the U.S. Department of Energy, into ETS-4 is a dynamic, multistep ion exchange process. The ion exchange process was followed using in situ time-resolved Raman spectroscopy, and the crystal structures of the pre-exchange and post-exchange forms were determined by single-crystal X-ray diffraction. In situ Raman spectroscopy is an ideal tool for this type of study, as it measures the spectral changes that are a result of molecular geometry changes at fast time intervals, even where symmetry and unit volume changes are minimally detected by X-ray diffraction...
October 19, 2016: Inorganic Chemistry
Justin A Lemkul, Alexander D MacKerell
Mg2+ ions are important in biological systems, particularly in stabilizing compact RNA folds. Mg2+ is strongly polarizing, and representing its interactions in heterogeneous environments is a challenge for empirical force field development. To date, the most commonly used force fields in molecular dynamics simulations utilize a pairwise-additive approximation for electrostatic interactions, which cannot account for the significant polarization response in systems containing Mg2+. In the present work, we refine the interactions of Mg2+ with water, Cl- ions, and nucleic acid moieties using a polarizable force field based on the classical Drude oscillator model...
October 19, 2016: Journal of Physical Chemistry. B
Jimena Giudice, Zheng Xia, Wei Li, Thomas A Cooper
The RNA binding protein Celf1 regulates alternative splicing in the nucleus and mRNA stability and translation in the cytoplasm. Celf1 is strongly down-regulated during mouse postnatal heart development. Its re-induction in adults induced severe heart failure and reversion to fetal splicing and gene expression patterns. However, the impact of Celf1 depletion on cardiac transcriptional and posttranscriptional dynamics in neonates has not been addressed. We found that homozygous Celf1 knock-out neonates exhibited cardiac dysfunction not observed in older homozygous animals, although homozygous mice are smaller than wild type littermates throughout development...
October 19, 2016: Scientific Reports
Ting Yu, Guangnan Zhou, Xia Hu, Shuji Ye
Understanding the transport behavior of the cholesterol molecules within cell membrane is a key challenge in cell biology at present. Here, we applied sum frequency generation vibrational spectroscopy (SFG-VS) to characterize the transport and organization of the cholesterol in different kinds of planar solid-supported lipid bilayers by combining achiral and chiral-sensitive polarization measurements. This method allows us to distinguish cholesterol organizations in the tail to tail, head to tail, head to head, and side-by-side manners...
October 18, 2016: Langmuir: the ACS Journal of Surfaces and Colloids
Katy Schäfer, Heiko Ihmels, Cornelia Bohne, Karolina Papera Valente, Anton Granzhan
It is shown by photometric and fluorimetric analysis, along with supporting theoretical calculations, that hydroxy-substituted benzo[b]quinolizinium derivatives display the characteristic features of organic photoacids. Specifically, the experimental and theoretical results confirm the strong acidity of these compounds in the excited state (pKa* < 0). The combination of the prototropic properties of the 8- and 9-hydroxybenzo[b]quinolizinium with the particular solvent-solute interactions of the excited acid and its conjugate base leads to a pronounced fluorosolvatochromism...
October 18, 2016: Journal of Organic Chemistry
Pandeeswar Makam, Satyaprasad P Senanayak, Thimmaiah Govindaraju
Reliable and ultrasensitive detection of mercury ions is of paramount importance for toxicology assessment, environmental protection and human health. Herein, we present a novel optoelectronic approach based on nanoachitectonics of small molecule templated DNA system that consists of an adenine (A) conjugated small organic semiconductor (BNA) and deoxyribo-oligothymidine (dTn). This mutually templated dynamic chiral co-assembly system (BNAn-dTn) with tunable chiroptical, morphological and electrical properties is tapped in to enable ultra-sensitive and selective detection of inorganic and organometallic mercury in water...
October 18, 2016: ACS Applied Materials & Interfaces
Anees A Ansari, Abdul K Parchur, Brijesh Kumar, S B Rai
The design of nanostructured materials with highly stable water-dispersion and luminescence efficiency is an important concern in nanotechnology and nanomedicine. In this paper, we described the synthesis and distinct surface modification on the morphological structure and optical (optical absorption, band gap energy, excitation, emission, decay time, etc.) properties of highly crystalline water-dispersible CaF2:Ce/Tb nanocrystals (core-nanocrystals). The epitaxial growth of inert CaF2 and silica shell, respectively, on their surface forming as CaF2:Ce/Tb@CaF2 (core/shell) and CaF2:Ce/Tb@CaF2@SiO2 (core/shell/SiO2) nanoarchitecture...
December 2016: Journal of Materials Science. Materials in Medicine
Žakula Jelena, Korićanac Lela, Keta Otilija, Todorović Danijela, A P Cirrone Giuseppe, Romano Francesco, Cuttone Giacomo, Petrović Ivan, Ristić-Fira Aleksandra
BACKGROUND & OBJECTIVES: The main goal when treating malignancies with radiation is to deprive tumour cells of their reproductive potential. One approach is to induce tumour cell apoptosis. This study was conducted to evaluate the ability of carbon ions ( [12] C) to induce apoptosis and cell cycle arrest in human HTB140 melanoma cells. METHODS: In this in vitro study, human melanoma HTB140 cells were irradiated with the 62 MeV/n carbon ( [12] C) ion beam, having two different linear energy transfer (LET) values: 197 and 382 keV/μm...
May 2016: Indian Journal of Medical Research
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