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https://www.readbyqxmd.com/read/29136074/crystal-structure-and-chemical-bonding-in-the-mixed-anion-compound-basf
#1
D Driss, S Cadars, P Deniard, J-Y Mevellec, B Corraze, E Janod, L Cario
BaSF was synthesised by a solid state reaction at high temperature and its crystal structure was determined thanks to X-ray diffraction on a single crystal. This transparent yellow fluorochalcogenide has an intergrowth structure built from the stacking of fluorite type layers and sulfur layers. In BaSF sulfur atoms form dimers with interatomic distances as short as 2.1074(10) Å. DFT calculations confirm that this compound is a band insulator with the Fermi level lying in between the antibonding π* and σ* molecular orbitals of the sulfur dimers...
November 14, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/29131609/li7-teo3-3f-a-lithium-fluoride-tellurite-with-large-second-harmonic-generation-responses-and-a-short-ultraviolet-cutoff-edge
#2
Jiang-He Feng, Chun-Li Hu, Hou-Ping Xia, Fang Kong, Jiang-Gao Mao
Here, the combination of the strong electropositive lithium and the most electronegative fluorine with the TeO3 group afforded the first lithium fluoride tellurite, namely, Li7(TeO3)3F (P63), which was synthesized by solid-state reactions. Its structure features a novel three-dimensional anionic framework of [Li7O9F](12-) composed of LiO3F and LiO4 tetrahedra with one-dimensional hexagonal tunnels of 12-membered rings along the c-axis, filled by the "isolated" ψ-TeO3 tetrahedra. Notably, this compound displays the largest band gap of 4...
November 13, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/29131112/spurious-hyperchloremia-in-the-presence-of-elevated-plasma-salicylate-a-cohort-study
#3
Kianoush B Kashani, Jon H Steuernagle Iv, Qi Qian
BACKGROUND: Acute metabolic acidosis is rarely associated with a reduced or negative anion gap (AG), but several case reports have described such an abnormality occurring in the setting of acute salicylate intoxication. The underlying cause of this phenomenon is unclear. METHODS: In this retrospective cohort study, we reviewed our institutional database to identify all patients admitted for salicylate intoxication at Mayo Clinic (Rochester, MN, USA) from January 2010 through December 2012...
November 9, 2017: Nephron
https://www.readbyqxmd.com/read/29120615/acentric-la3-io3-8-oh-and-la-io3-2-no3-partial-substitution-of-iodate-anions-in-la-io3-3-by-hydroxide-or-nitrate-anion
#4
Fei-Fei Mao, Chun-Li Hu, Bing-Xuan Li, Jiang-Gao Mao
Partial substitution of iodate anions in La(IO3)3 by OH(-) or NO3(-) anion led to acentric La3(IO3)8(OH) and chiral La(IO3)2(NO3). The structure of La3(IO3)8(OH) can be seen as a complex three-dimensional (3D) network composed of two-dimensional [La3(IO3)2(OH)](6+) cationic layers that are further bridged by remaining iodate anions, or alternatively as a 3D network composed of one-dimensional [La3(IO3)6(OH)](2+) cationic columns being further interconnected by additional iodate anions, while the structure of La(IO3)2(NO3) can be seen as a novel 3D structure with planar NO3 groups serving as linkage between the [La3(IO3)6](3+) triple layers...
November 9, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/29120611/bulk-kosterlitz-thouless-type-molecular-superconductor-%C3%AE-%C3%A2-bedt-ttf-2-h2o-nh4-2cr-c2o4-3-%C3%A2-18-crown-6
#5
Lee Martin, Jordan R Lopez, Hiroki Akutsu, Yasuhiro Nakazawa, Shusaku Imajo
A new molecular superconductor, β″-(BEDT-TTF)2[(H2O)(NH4)2Cr(C2O4)3]·18-crown-6, has been synthesized from the organic donor molecule BEDT-TTF with the anion Cr(C2O4)3(3-). The crystal structure consists of conducting organic layers of BEDT-TTF molecules which adopt the β″ packing motif (layer A), layers of NH4(+) and Λ-Cr(C2O4)3(3-) (layer B), layers of (H2O)(NH4)18-crown-6 (layer C), and layers of NH4(+) and Δ-Cr(C2O4)3(3-) (layer D) which produce a superstructure with a repeating pattern of ABCDABCDA...
November 9, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/29119263/electronic-properties-of-the-polypyrrole-dopant-anions-clo4-and-moo4-2-a-density-functional-theory-study
#6
Nguyen Ngoc Ha, Ngo Tuan Cuong, Hoang Van Hung, Ha Manh Hung, Vu Quoc Trung
The conductive properties of polypyrrole chains doped with ClO4(-) or MoO4(2-) anions and the existence of polarons and bipolarons in these doped polypyrrole chains were investigated by performing computational calculations based on density functional theory (DFT). Doping with these anions was found to decrease the band gap of the polypyrrole. Theoretical calculations revealed that changing the type of oxidative agent applied does not affect the conversion of polypyrrole into a conducting polymer, but the conductivity of the doped polypyrrole does depend on the ratio of oxidant to polypyrrole...
November 8, 2017: Journal of Molecular Modeling
https://www.readbyqxmd.com/read/29111741/theoretical-probing-of-weak-anion-cation-interactions-in-certain-pyridinium-based-ionic-liquid-ion-pairs-and-the-application-of-molecular-electrostatic-potential-in-their-ionic-crystal-density-determination-a-comparative-study-using-density-functional-approach
#7
Aswathy Joseph, Vibin Ipe Thomas, Gaweł Żyła, Padmanabhan Sridharan Alapat, Suresh Mathew
A comprehensive study on the structure, nature of interaction and properties of six ionic pairs of 1-butylpyridinium and 1-butyl-4-methylpyridinium cations in combination with tetrafluoroborate (BF4-), chloride (Cl-) and bromide (Br-) anions have been carried out using Density Functional Theory (DFT). The anion-cation interaction energy (ΔEint), theoretical band gap, molecular orbital energy-order, DFT-based chemical activity descriptors: chemical potential (μ), chemical hardness (η) and electrophilicity index (ω) and distribution of density of states (DOS) of these ion-pairs were investigated...
November 7, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/29111277/resolution-of-ketoacidosis-in-children-with-new-onset-diabetes-evaluation-of-various-definitions
#8
Julia E von Oettingen, Erinn T Rhodes, Joseph I Wolfsdorf
AIMS: Data are sparse concerning use of serum electrolyte parameters as compared to venous blood gas (VBG) measurements to monitor acid-base status during treatment of diabetic ketoacidosis (DKA). We explored the utility of various parameters to define DKA resolution by investigating the relationship of venous pH (vpH), anion gap (AG), serum bicarbonate (HCO3), and glucose concentration during management of DKA in children with new onset diabetes mellitus (NODM). METHODS: We included all patients with NODM presenting with DKA to Boston Children's Hospital from 10/1/07-7/1/13...
October 27, 2017: Diabetes Research and Clinical Practice
https://www.readbyqxmd.com/read/29106695/scaling-up-ionic-liquid-based-technologies-how-much-do-we-care-about-their-toxicity-prima-facie-information-on-1-ethyl-3-methylimidazolium-acetate
#9
Shaghayegh Ostadjoo, Paula Berton, Julia Shamshina, Robin D Rogers
The potential of the ionic liquid (IL) 1-ethyl-3-methylimidazolium acetate ([C2mim][OAc]) to dissolve a variety of biopolymers such as cellulose and chitin, makes it an attractive candidate for scaled-up industrial utilization. In fact, the first steps towards its use at industrial scale have been taken. This increases the urgency to fill the knowledge gaps in its toxicity and environmental impact in order to predict and control its environmental fate. In this mini-review, we discuss the available literature surrounding this key IL...
November 2, 2017: Toxicological Sciences: An Official Journal of the Society of Toxicology
https://www.readbyqxmd.com/read/29100545/a-systematic-review-and-diagnostic-test-accuracy-meta-analysis-of-the-validity-of-anion-gap-as-a-screening-tool-for-hyperlactatemia
#10
Stella Andrea Glasmacher, William Stones
OBJECTIVE: This systematic review and meta-analysis seeks to determine the validity of the anion gap to screen for hyperlactatemia in critically ill patients. We have previously shown that the anion gap does not predict 31-day and in-hospital mortality in critically ill patients. The present review aims to add confirmatory evidence to identify whether the anion gap is a suitable tool for risk stratification in low-resource countries. RESULTS: Nine studies reporting on 4504 samples from 2111 patients were included...
November 3, 2017: BMC Research Notes
https://www.readbyqxmd.com/read/29097482/urine-anion-gap-to-predict-urine-ammonium-and-related-outcomes-in-kidney-disease
#11
Kalani L Raphael, Sarah Gilligan, Joachim H Ix
BACKGROUND AND OBJECTIVES: Low urine ammonium excretion is associated with ESRD in CKD. Few laboratories measure urine ammonium, limiting clinical application. We determined correlations between urine ammonium, the standard urine anion gap, and a modified urine anion gap that includes sulfate and phosphate and compared risks of ESRD or death between these ammonium estimates and directly measured ammonium. DESIGN, SETTING, PARTICIPANTS, & MEASUREMENTS: We measured ammonium, sodium, potassium, chloride, phosphate, and sulfate from baseline 24-hour urine collections in 1044 African-American Study of Kidney Disease and Hypertension participants...
November 2, 2017: Clinical Journal of the American Society of Nephrology: CJASN
https://www.readbyqxmd.com/read/29091411/in-situ-ligand-modification-strategy-for-the-construction-of-one-two-and-three-dimensional-heterometallic-iodides
#12
Ai-Huan Sun, Jie Pan, Song-De Han, Xu-Yan Xue, Qi Wei, Jin-Hua Li, Guo-Ming Wang
Three heterometallic iodides featuring the novel in situ modified ligands N,N',N″-trimethyl-2,4,6-tris(4-pyridyl)-1,3,5-triazine (Me3tpt(3+)), N,N'-dimethyl-2,4,6-tris(4-pyridyl)-1,3,5-triazine (Me2tpt(2+)), and N-monomethyl-2,4,6-tris(4-pyridyl)-1,3,5-triazine (Metpt(+)), [Pb3CuI10(Me3tpt)] (1), [Pb5Cu2I16(Me2tpt)2] (2), and [Pb3Cu6I14(Metpt)2] (3), were synthesized. Compound 1 exhibits a chain structure, in which the Pb4I16 units are connected by the CuI3 units. The negative charge of the resulting chain is balanced by the cationic Me3tpt(3+) groups...
November 1, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/29089516/the-role-of-%C3%AF-blocking-hydride-ligands-in-a-pressure-induced-insulator-to-metal-phase-transition-in-srvo2h
#13
Takafumi Yamamoto, Dihao Zeng, Takateru Kawakami, Vaida Arcisauskaite, Kanami Yata, Midori Amano Patino, Nana Izumo, John E McGrady, Hiroshi Kageyama, Michael A Hayward
Transition-metal oxyhydrides are of considerable current interest due to the unique features of the hydride anion, most notably the absence of valence p orbitals. This feature distinguishes hydrides from all other anions, and gives rise to unprecedented properties in this new class of materials. Here we show via a high-pressure study of anion-ordered strontium vanadium oxyhydride SrVO2H that H(-) is extraordinarily compressible, and that pressure drives a transition from a Mott insulator to a metal at ~ 50 GPa...
October 31, 2017: Nature Communications
https://www.readbyqxmd.com/read/29080515/quantitative-relationships-among-plasma-lactate-inorganic-phosphorus-albumin-unmeasured-anions-and-the-anion-gap-in-lactic-acidosis
#14
James Figge, Rinaldo Bellomo, Moritoki Egi
BACKGROUND: Quantitative relationships among plasma [Lactate], [Pi], [Albumin], unmeasured anions ([UA]) and the anion gap (AGK) in lactic acidosis (LA) are not well defined. METHODS: A mathematical model featuring compensatory potassium and chloride shifts and respiratory changes in LA demonstrated: (1) AGK=[Lactate]+Zp×[Pi]+2.4×[Albumin]+constant1+e, where Zp is a function of pH, and e reflects unmeasured anions and cations plus pH-related variations. Eq. (1) can be algebraically rearranged to incorporate the albumin-corrected anion gap, cAGK: (2) cAGK=[Lactate]+Zp×[Pi]+constant2+e...
October 13, 2017: Journal of Critical Care
https://www.readbyqxmd.com/read/29075687/pressure-induced-topological-phase-transition-in-layered-bi2s3
#15
Ming Yang, Yong Zheng Luo, Ming Gang Zeng, Lei Shen, Yun Hao Lu, Jun Zhou, Shi Jie Wang, Iam Keong Sou, Yuan Ping Feng
A large bulk band gap and tunable Dirac carriers are desired for practical device applications of topological insulators. However, most known topological insulators are narrow gap materials and the manipulation of their Dirac surface states is limited by residual bulk charge carriers originating from intrinsic defects. In this study, via density functional theory based first-principles calculations, we predict that a layered hexagonal structure of Bi2S3 is stable, and it becomes a topological insulator under a moderate compressive pressure of about 5...
November 8, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/29062185/a-case-of-renal-tubular-acidosis-with-sjogren-s-syndrome-showing-paradoxical-block-of-pth-due-to-severe-hypomagnesemia
#16
B Vinodh Kumar, M Sivalingam, G Shiva Kumaran, Balambal Balakrishnan
Distal renal tubular acidosis (RTA) manifests either as Complete/Classical form or Incomplete/Latent Form. Distal RTA causes normal anion gap metabolic acidosis and hypokalemia. Interstitial Nephritis is the most frequent renal manifestation of Sjogren's, which presents as Distal RTA in 25-40% of patients with Sjogren's syndrome. Magnesium deficiency is frequently associated with hypokalemia. Although serum calcium is the main physiological control for the secretion of parathyroid hormone (PTH) by the parathyroid, serum magnesium can also exert similar effects...
October 2017: Indian Journal of Clinical Biochemistry: IJCB
https://www.readbyqxmd.com/read/29059557/magnetic-fe3o4-v2o5-rgo-nanocomposite-as-a-recyclable-photocatalyst-for-dye-molecules-degradation-under-direct-sunlight-irradiation
#17
Purna K Boruah, Sabine Szunerits, Rabah Boukherroub, Manash R Das
Reduced graphene oxide nanosheets decorated with Fe3O4 and V2O5 nanoparticles as a magnetically recoverable nanocomposite (Fe3O4@V2O5/rGO) was synthesized by a simple solution chemistry approach. The synthesized nanocomposite was characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS), vibrating sample magnetometer (VSM), Fourier transform infrared (FTIR), fluorescence, and zeta potential measurements. The narrow band gap and different band gap energies of Fe3O4 and V2O5 proved to be suitable for the absorption of visible light in the solar spectrum...
October 13, 2017: Chemosphere
https://www.readbyqxmd.com/read/29056946/the-serum-anion-gap-is-associated-with-disease-severity-and-all-cause-mortality-in-coronary-artery-disease
#18
Shi-Wei Yang, Yu-Jie Zhou, Ying-Xin Zhao, Yu-Yang Liu, Xiao-Fang Tian, Zhi-Jian Wang, De-An Jia, Hong-Ya Han, Bin Hu, Hua Shen, Fei Gao, Lu-Ya Wang, Jie Lin, Guo-Zhong Pan, Jian Zhang, Zhen-Feng Guo, Jie Du, Da-Yi Hu
OBJECTIVE: To evaluate the associations between the serum anion gap (AG) with the severity and prognosis of coronary artery disease (CAD). METHODS: We measured serum electrolytes in 18,115 CAD patients indicated by coronary angiography. The serum AG was calculated according to the equation: AG = Na(+)[(mmol/L) + K(+) (mmol/L)] - [Cl(-) (mmol/L) + HCO3(-) (mmol/L)]. RESULTS: A total of 4510 (24.9%) participants had their AG levels greater than 16 mmol/L...
June 2017: Journal of Geriatric Cardiology: JGC
https://www.readbyqxmd.com/read/29042903/renal-tubular-acidosis-in-patients-with-primary-sj%C3%A3-gren-s-syndrome
#19
Su Woong Jung, Eun Ji Park, Jin Sug Kim, Tae Won Lee, Chun Gyoo Ihm, Sang Ho Lee, Ju-Young Moon, Yang Gyun Kim, Kyung Hwan Jeong
Primary Sjögren's syndrome (pSS) is characterized by lymphocytic infiltration of the exocrine glands resulting in decreased saliva and tear production. It uncommonly involves the kidneys in various forms, including tubulointerstitial nephritis, renal tubular acidosis, Fanconi syndrome, and rarely glomerulonephritis. Its clinical symptoms include muscle weakness, periodic paralysis, and bone pain due to metabolic acidosis and electrolyte imbalance. Herein, we describe the cases of two women with pSS whose presenting symptoms involve the kidneys...
September 2017: Electrolyte & Blood Pressure: E & BP
https://www.readbyqxmd.com/read/29040930/dft-computations-on-crystal-structure-vibrational-studies-and-optical-investigations-of-a-luminescent-self-assembled-material
#20
REVIEW
A Kessentini, A Ben Ahmed, T Dammak, M Belhouchet
The current work undertakes the growth and the physicochemical properties of a novel green-yellow luminescence semi-organic material, the 3-picolylammonium bromide abbreviated (Pico-Br). In this paper, we report the X-ray diffraction measurements which show that the crystal lattice consists of distinct 3-picolylammonium cations and free bromide anions connected via NH⋯Br and NH⋯N hydrogen bonds leading to form a two dimensional frameworks. Molecular geometry compared with its optimized counterpart shows that the quantum chemical calculations carried out with density functional method (DFT) well produce the perceived structure by X-ray resolution of the studied material...
October 13, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
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