Synthesis and Characterization of Calcium Zeolite-Cowlesite.

Cowlesite is a Calcium Aluminum silicate CaAl2Si3O106H2O which formed under the hydrothermal conditions of low temperature (1800C) and pressure (1.013250bar). Cowlesite minerals are known for their peculiar occurrence. Synthesis of Cowlesite mineral was carried by suitable stoichiometric composition. Hydrothermal synthesized Cowlesite mineral was characterized by XRD, SEM, and EDAX. It crystallized in the orthorhombic system and a lattice parameter a=23.22Å, b=30.58Å, c=25.01Å, Volume of Unit cell=17758.79Å3, α=β=γ=900. EDAX results show the elemental concentration of raw material which was used.

Growth, optical, spectral, thermal and mechanical investigations of organic NLO crystal cis-2, 6-bis(4-chlorophenyl)-3, 3-dimethylpiperidin-4-one

The single crystal of cis-2,6-bis(4-chlorophenyl)-3,3-dimethylpiperidin-4-one (4C3DMPO) has been grown using a slow evaporation technique. 4C3DMPO is a non-centrosymmetric crystal which crystallizes in the orthorhombic system with space group Pna21. Benzene is used as a solvent for the crystal growth based on solubility studies. The mechanical studies, using microhardness methods, have also been carried out. The compound is characterised using UV, FT-IR and NMR spectral studies. Furthermore, the thermal stability of the crystal is established by TG/DTA. The nonlinear optical studies (SHG) of the crystal have been determined using the Kurtz and Perry powder technique and the activity observed is 2.5 times greater than that of KDP.

Design and synthesis of Ba3SiSe5 with suitable birefringence modulated via MIV atoms in Ba-MIV-Q (MIV = Si, Ge; Q = S, Se) system

A new ternary Ba-based selenide, Ba3SiSe5, was synthesized by high-temperature solid-state method. It crystalizes in the centrosymmetric space group Pnma (No. 62) of the orthorhombic system. The structure of the...

Bromide hydrogen oxalate salts with the diprotonated 1,4-diazabicyclo[2.2.2]octane counterion

Two new salts composed of the diprotonated 1,4-diazabicyclo[2.2.2]octane (DABCO) molecule as the cations and bromide and hydrogen oxalate as the anions have been isolated and structurally characterized by X-ray diffraction analysis. The salt [DABCOH2]{[HC2O4][Br]} (1) crystallizes in the orthorhombic system, space group P212121 with a = 9.0809(7), b = 9.5156(7), c = 12.3558(9) Å, V = 1067.67(14) Å3 and Z = 4. The salt [DABCOH2]2{[HC2O4][Br]3}·H2O (2) crystallizes in the orthorhombic system, space group Pnma with a = 26.6554(17), b = 7.3711(4), c = 10.7421(7) Å, V = 2110.6(2) Å3 and Z = 4. The compounds were prepared from ethanolic solutions of [DABCOH2][HC2O4]2 (L1) and ZnBr2 in molar ratios of 2:1 and 1:1, respectively. The salts 1 and 2 exhibit extended hydrogen bonding networks leading to supramolecular topologies.

Exploration of physicochemical properties of 4-methoxy acetanilide: A nonlinear optical crystal

The single crystal XRD analysis has been used to examine the structure of the centrosymmetric crystal 4-Methoxy acetanilide. The material delineated in orthorhombic system with the space group of Pbca. FTIR and Raman spectrum analysis have been executed to comprehend the molecular interactions and to study the vibrational nature of the functional groups presented in the title molecule. Characteristic studies like optical, dielectric and thermal stability have also been carried out. Detailed explorations have been conducted on the optical properties of the crystal using both quantum chemical calculations and experimental data.

Diastereoisomerically Pure, (S)-O-1,2-O-isopropyli dene-(5-O-α-d-glucofuranosyl) t-butanesulfinate: Synthesis, Crystal Structure, Absolute Configuration and Reactivity

The reaction of t-butylmagnesium chlorides with diastereomerically pure (R)-1,2-O-isopropylidene-3,5-O-sulfinyl-α-d-glucofuranose (R)-4 was found to be stopped at the stage of the corresponding, diastereoisomerically pure 1,2-O-isopropylidene-(5-O-α-d-glucofuranosyl) t-butanesulfinate (S)-10 for which the crystal structure and the (S)-absolute configuration was determined by X-ray crystallography. Comparison of the absolute configurations of the starting sulfite (R)-4, and t-butanesulfinate (S)-10 (which crystallizes in the orthorhombic system, space group P212121, with the single compound molecule present in the asymmetric unit), clearly indicates that the reaction of nucleophilic substitution at the stereogenic sulfur atom in the sulfite (R)-4 occurs with the full inversion of configuration via the trigonal bipyramidal sulfurane intermediate 4c in which both the entering and leaving groups are located in apical positions.

Crystal structure of mono-β-alanine hydrochloride

Crystal structure of mono-β-alaninium chloride has been studied by single crystal X-ray diffraction. The compound crystallizes in the orthorhombic system. The space group is Pbca, with the following lattice constants: a = 9.7414(5) Å, b = 7.4671(6) Å, c = 16.5288(11) Å, V = 1202.31(14) Å3, Z = 8. The asymmetric unit contains one β-alaninium cation (+NH3CH2CH2COOH) and one chloride anion. The structure was shown to consist of layers stacked along the c-axis and connected with each other by weak van der Waals forces. Each layer consists of two halves linked by hydrogen bonds between carbonyl and NH3+ groups and, also, between NH3+ groups and Cl- anions. Fourier transform infrared spectrum of β-alaninium chloride was recorded and analyzed. The spectroscopic results were found to support the conclusions of the structural study.

Structural and vibrational study of titanium Monophosphates Na0.5M0.25Ti2 (PO4)3 (M = Mn, Ni)

This work is a systematic study of titanium phosphates compounds Na0.5M0.25Ti2(PO4)3 (M = Mn, Ni), which are characterized by X-ray diffraction (XRD), IR spectrometry, Raman and scanning electron microscopy. Indeed, the crystalline structures of the two compounds were determined in the orthorhombic system, with space group Pmmm (Z = 4); the determined unit cell parameters are: a = 14.59Å, b = 13.31 Å, c = 2.6 Å for Na0.5Mn0.25Ti2(PO4)3, and a = 14.60 Å, b = 13.31 Å, c = 2.67Å for Na0.5Ni0.25Ti2(PO4)3. The structures, compared to that of Li0.5M0.25Ti2(PO4)3, are constructed from [TiO6] octahedra and [PO4] tetrahedra connected by sharing angles along the c axis. The cations M = Mn2+, Ni2+, are located in half of the antiprismatic infection sites and are ordered.

Synthesis and X-ray diffraction data of (4R)-methyl-3-(1-(4-chlorophenyl)-1H-1,2,3-triazole-4-carbonyl)thiazolidin-4-carboxylate, C14H13ClN4O3S

The new compound (4R)-methyl-3-(1-(4-chlorophenyl)-1H-1,2,3-triazole-4-carbonyl)thiazolidin-4-carboxylate was synthesized by the 1,3-dipolar cycloaddition reaction between (4R)-methyl-3-propionyl-thiazolidin-4-carboxylate (1) and 4-chlorophenylazide using the click chemistry approach. Molecular characterization was carried out by infrared spectroscopy and mass spectrometry. The X-ray powder diffraction study determined that the title compound crystallized in an orthorhombic system with unit-cell parameters a = 20.876 (2) Å, b = 12.111 (1) Å, and c = 6.288 (9) Å. The volume of the unit cell is V = 1589.7 (2) Å3. All measured diffraction maxima were indexed and are consistent with the P2221 space group (No. 17). No detectable impurities were observed.

Состав, структура, полупроводниковые свойства химически осажденных пленок SnSe

High adhesion tin monoselenide SnSe layers with a thickness of up to 200 ± 10 nm have been prepared by hydrochemical deposition from a trilonate reaction mixture. It was revealed by the X-ray diffraction method that the synthesized films crystallize in the orthorhombic system (S. G. Pnma). The presence of a significant amount of oxygen in the surface layers of the films is explained by partial oxidation of the samples with the formation of the SnO2 phase. The results of ion etching to a depth of 18 nm showed a sharp decrease in the oxygen content with depth and actual correspondence of the elemental composition to SnSe. According to the results of optical studies, the band gap was found to be 1.69 eV for direct type of transitions, respectively. The synthesized SnSe layers have a hole-type conductivity typical of this material.