Single crystal X-ray diffraction, Hirshfeld surface analysis and DFT studies of Bis(L-Serinium) oxalate dihydrate (BLSOD)

Bis(L-serinium) oxalate dihydrate (BLSOD) crystals synthesized and structure derived from single crystal x-ray diffraction analysis and compared with early reported BLSOD. Compared to the reported structure the present structure has two new C-H…O hydrogen bonding. The hydrogen bonding interactions of O•••H (69.6%), H•••H (24%), C•••H (2.7%), C•••O (1.6%) and 0•••0 (2.1%), are derived from the Hirshfeld surface analysis. The grown crystals characterized by Fourier Transform Infrared (FTIR) and Ultraviolet (UV) spectrum. The optimized structure, HOMO-LUMO, NBO and NLO properties of BLSOD were calculated and compared with early reported BLSOD structure using B3LYP method with 6-31G basis set as provided with Gaussian 5.0 software. The DFT theoretical calculation indicates the new change in the bonding interaction improved the NLO property compared to early reported structure of BLSOD. This may be due to the change in the molecular orientation.

Synthesis and Characterization of ZnO from Thermal Decomposition of Precipitated Zinc Oxalate Dihydrate as an Anode Material of Li-Ion Batteries

Zinc oxide (ZnO) is one of the most promising materials applied in Li-ion batteries. In this research, ZnO was synthesized by the thermal decomposition of zinc oxalate dihydrate. This precursor was obtained from the precipitation process of zinc sulfate with oxalic acid. In-depth studies were carried out on the effect of various heating temperatures of zinc oxalate dihydrate precursors on ZnO synthesis. The as-prepared materials were characterized by XRD, SEM, and FTIR. Based on the XRD analysis, the presence of the ZnO-wurtzite phase can be confirmed in samples heated at temperatures above 400 °C. Meanwhile, SEM-EDX results showed that the ZnO particles have a micron size. Cells with ZnO samples as anodes have low columbic efficiency. In contrast, cells with ZnO/Graphite composite anodes have a relatively large capacity compared to pure graphite anodes. Overall, based on the consideration of the characterization results and electrochemical performance, the optimal sintering temperature to obtain ZnO is 600 °C with a cell discharge capacity of ZnO anode and in the form of graphite composites is 356 mAh/g and 450 mAh/g, respectively. This suggests that ZnO can be used as an anode material and an additive component to improve commercial graphite anodes’ electrochemical performance.

Iron(II)oxalate Dihydrate—Humboldtine: Synthesis, Spectroscopic and Structural Properties of a Versatile Precursor for High Pressure Research

Iron(II)oxalate dihydrate FeC2O4 × 2 H2O—humboldtine is not only an important synthetic intermediate, but also a key building block for the preparation of various advanced materials. Interestingly, FeC2O4 × 2 H2O can be transformed readily into phase-pure siderite FeCO3. The importance of siderite for earth sciences, in particular for the understanding of the deep carbon cycle of our planet, is paramount. The availability of high-quality single crystals of FeC2O4 × 2 H2O is crucial for diffraction or spectroscopic studies at high pressure. The present article describes a versatile synthetic approach to single crystals of FeC2O4 × 2 H2O and its deuterated analogue starting from metallic iron together with a complete characterization of the products obtained. The same protocol has been employed successfully for the preparation of 57FeC2O4 × 2 H2O, as required for Möβbauer spectroscopy. In addition, the pressure-dependence of the crystal and molecular structure of the title compound was investigated up to p ≥ 20 GPa.

Modulation of the calcium oxalate dihydrate to calcium oxalate monohydrate phase transition with citrate and zinc ions

Higher concentrations of Ca2+ and Ox2− can form COD which then transforms to COM. Citrate forms a protective layer to inhibit COD transition; whereas Zn2+ substitutes Ca2+ sites to generate a stable COD structure that retards COM formation.

Assessment of Paronychia Argentea Extraction on Kidney Stone by Using Calcium Oxalate Method

Urinary calculi are stones (urolithiasis) that can form anywhere in urinary tract outside of the kidneys and mostly composed of calcium oxalate and phosphate, additionally with elevated throughout the last two decades in the world. Chemical composition plays a major part in nephrolithiasis. Therefore, the high concentrations of lithogenic substances in urine enhance the crystallization method in urine tract system. The most kidney stones form from calcium oxalate, the present study was inspected the effect of the crude aqueous extract as well as the fractionated methanol extract (ethyl acetate, isopropanol, acetone and methanol residue) of paronychia argentea on the crystallization of calcium oxalate salts. The effect of aqueous extract and fractionated methanol extract on the size, number, type of calcium oxalate crystals. Paronychia argentea both the crude aqueous and the fractionated extract, especially ethyl acetate fraction have antiurolithic activity via reducing crystal size as well as activate the formation of calcium oxalate dihydrate (COD) crystals out from calcium oxalate monohydrate (COM) with increasing concentration of extract. The shifting of crystallization process to producing calcium oxalate dihydrate (COD) rather than oxalate monohydrate (COM) and the reducing the crystal size and calcium ion concentration, in addition to the diuretic action of extract plays an important role in controlling urolithiasis.

Potentially Pathogenic Calcium Oxalate Dihydrate and Titanium Dioxide Crystals in the Alzheimer’s Disease Entorhinal Cortex

Knowing that Alzheimer’s disease (AD) nucleates in the entorhinal cortex (EC), samples of 12 EC specimens were probed for crystals by a protocol detecting fewer than 1/5000th of those present. Of the 61 crystals found, 31 were expected and 30 were novel. Twenty-one crystals of iron oxides and 10 atherosclerosis-associated calcium pyrophosphate dihydrate crystals were expected and found. The 30 unexpected crystals were NLRP3-inflammasome activating calcium oxalate dihydrate (12) and titanium dioxide (18). Their unusual distribution raises the possibility that some were of AD origination sites.