Ore-Forming Fluid Evolution in the Giant Gejiu Sn–Cu Polymetallic Ore Field, SW China: Evidence From Fluid Inclusions

The giant Gejiu Sn–Cu polymetallic ore deposit is one of the largest Sn producers in the world, and is related in time and space to highly evolved S type granitic intrusion. The mineralization processes can be divided into four stages: (I) skarnization; (II) greisenization; (III) cassiterite–sulfid; and (IV) cassiterite–tourmaline–quartz. Five types of fluid inclusions were recognized using optical petrography, microthermometry, and Raman spectroscopy. The results of microthermometry revealed the evolution of the ore-forming fluid, from a high temperature with low–to–high salinity to a low temperature with low–to–intermediate salinity. Stage I, skarn Sn–Cu ores were formed by bimetasomatism between the granitic intrusion and the surrounding rock under near–critical conditions with the help of ore-forming fluid. Stage II, the fluid was separated into the coexisting liquid and vapor phases in equilibrium condition, and a large amount of cassiterite–scheelite–beryl–lithium muscovite minerals were formed during greisenization. Stage III, mixing, boiling and immiscibility of different types of fluid solutions took place with a decline in temperature and pressure as well as a change in the Eh–pH, which caused amounts of cassiterites and sulfides to precipitate. Stage IV, stockwork ores characterized by cassiterite–tourmaline–quartz minerals were formed associated with the low temperature and low salinity hydrothermal liqiud activity. The laser Raman spectra identified CH4 in all ore-forming stages, indicating that the ore deposits might have been formed in a relatively reduced environment. CO2 appeared in all stages in addition to Stage I, and might have been formed due to both immiscibility of fluid solutions with dropping pressure as well as temperature and mixing of different types of fluid solutions. In conclusion, the bimetasomatism, mixing, and immiscibility of fluid solutions should have been responsible for the formation of giant Sn–Cu polymetallic deposits.

Chemical Characteristics of Zircon from Khaldzan Burgedei Peralkaline Complex, Western Mongolia

The Khaldzan Burgedei peralkaline complex is one of the potential rare metal (Zr–Nb–REE) deposits in Mongolia. The complex consists mainly of quartz syenite and granite, and zircon is the most common accessory mineral in the rocks. Based on texture and mineral paragenesis, zircon is classified into three types. Type-I zircons in the quartz syenite and granite are generally isolated and euhedral to subhedral, 25–100 μm in size, enclosed by albite, K-feldspar, and quartz. Type-II zircons occur as subhedral to euhedral 20–150 μm grains, with quartz, and fluorite in the metasomatized zone in the quartz syenite as well as an upper part of the granite near the contact with the quartz syenite. These zircons contain porous core parts (Type-I) or remnants of corroded xenotime-(Y) and synchysite-(Ce). Type-III zircons are observed in the hydrothermally altered zone in quartz syenite and pegmatite. These zircons are anhedral, fine-grained, 10–30 μm in size, and occur in amphibole pseudomorphs which were replaced by quartz, fluorite, chlorite, and hematite. Laser Raman spectra show that Type-I and Type-II zircons contain high amounts of water. Among these, three types of zircons, Type-II zircons are most enriched in REE, Nb, and Th. The texture and composition of the three types of zircons indicate that Type-I, Type-II, and Type-III zircons are magmatic, metasomatic and late hydrothermal in origin, respectively, and they experienced remobilization and recrystallization during the transition from a magmatic to a hydrothermal system.

Experimental (FT-IR, Laser-Raman and NMR) and theoretical comparative study on 2-benzylsulfanyl-4-pentyl-6-(phenylsulfanyl)pyrimidine-5-carbonitrile, a potential bioactive agent

In this paper, the experimental and theoretical vibrational frequencies of a potential bioactive pyrimidine derivative molecule named 2-benzylsulfanyl-4-pentyl-6-(phenylsulfanyl)pyrimidine-5-carbonitrile has been investigated. The experimental FT-IR and Laser-Raman spectra of the studied molecule are in the region (4000–400[Formula: see text]cm[Formula: see text] and (4000–100[Formula: see text]cm[Formula: see text], respectively, in gas phase. The vibrational modes and optimized ideal structure parameters(bond lengths, bond angles and selected dihedral angles) were calculated by using DFT/B3LYP, DFT/BHandHLYP and DFT/PBE1PBE methods with 6-311[Formula: see text]G(d,p) basis set. The theoretical mode assignments have been obtained by using potential energy distribution (PED) with the VEDA4 software program. Additionally, infrared and Raman intensities, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) energies and their clouds, and other related molecular properties were calculated and evaluated. The proton (1H) and carbon-13 ([Formula: see text]C) nuclear magnetic resonance (NMR) chemical shifts have been investigated for the title molecule, both experimentally (in DMSO-d[Formula: see text] and theoretically (in vacuum and DMSO). The thermodynamic properties of the tile compound have been investigated using the mentioned theoretical computational methods. The results revealed that there isgood agreement between experimental and theoretical results and these results have supported the related literature.

Spectroscopic investigation of 2-(4-benzoyl-1,5-diphenyl-1H-pyrazol-3-yl)-4H-naphto[2,3-d][1,3]oxazin-4-one molecule

In this present study, the experimental and theoretical vibrational frequencies of an important pharmacological molecule 2-(4-benzoyl-1,5-diphenyl-1[Formula: see text]-pyrazol-3-yl)-4[Formula: see text]-naphto[2,3-[Formula: see text]][1,3]oxazin-4-one have been researched. The experimental FT-IR and laser-Raman spectra of the title compound have been taken in the region (4000–400[Formula: see text]cm[Formula: see text]) and (4000–100[Formula: see text]cm[Formula: see text]), respectively. The vibrational modes and optimized structure parameters have been computed by using DFT/B3LYP methods with 6-311[Formula: see text]G(d,p) basis set. In our calculations, Gaussian 09W software program has been used. Assignments of theoretical vibrations have been obtained by potential energy distribution analysis using VEDA 4 software program. This program is important because it performs assignments with 10% precision. We have obtained a fairly good agreement between experimental and theoretically obtained results, and these results have supported the literature. Additionally, we have examined the highest occupied molecular orbital and the lowest unoccupied molecular orbital energies, the other related molecular energy values, nuclear magnetic resonance ([Formula: see text]C and 1H-proton) chemical shifts, and UV–Vis wavelengths (electronic absorption wavelengths of the title compound) by using the mentioned calculation level. The nonlinear optical properties of the title compound have also been determined by using DFT/B3LYP/6-311[Formula: see text]G(d,p) level.

Preparation for Nano-NiO by Electrolysis of Nickel in HOCH2CH2OH Solution

A method to prepare nickel oxide material which has a high purity and nano-sized particle was developed. nano NiO was synthesized by sol-gel method using nickel alkoxide as precursors. The structural characterization of the obtained materials was performed by thermal analysis TG-DTA, X-ray diffraction (XRD), Laser Raman spectra and Transmission Electron Microscopy (TEM). The characterization results indicated that NiO nano-particles (size 25–35 nm) are obtained by hydrolyzing of metal alkoxide of Ni(OCH2CH2OH)2 and possess high purity.