Click reaction on in situ generated β-azidostyrenes from cinnamic acid using CAN-NaN3: synthesis of N-styryl triazoles

N-Styryl triazoles are synthesized in one-pot starting with azido styrene obtained in situ from cinnamic acids and various acetylenes.     

High-pressure synthesis and structural behavior of sodium orthonitrate Na3NO4

Sodium orthonitrate (Na₃NO₄) is an unusual phase containing the first example of isolated tetrahedrally bonded NO₄³⁻ groups. This compound was obtained originally by heating together mixtures of Na₂O and NaNO₃ for periods extending up to >14 days in evacuated chambers. Considering the negative volume change between reactants and products, it was inferred that a high-pressure synthesis route might favor the formation of the Na₃NO₄ compound. We found that the recovered sample is likely to be a high-pressure polymorph, containing NO₄³⁻ groups as evidenced by Raman spectroscopy. The high-pressure behavior of Na₃NO₄ was studied using Raman spectroscopy and synchrotron X-ray diffraction in a diamond anvil cell above 60 GPa. We found no evidence for major structural transformations, even following laser heating experiments carried out at high pressure, although broadening of the Raman peaks could indicate the onset of disordering at higher pressure.     

An in situ oxidation route to fabricate graphene nanoplate-metal oxide composites

We report our studies on an improved soft chemical route to directly fabricate graphene nanoplate-metal oxide (Ag₂O, Co₃O₄, Cu₂O and ZnO) composites from the in situ oxidation of graphene nanoplates. By virtue of H⁺ from hydrolysis of the metal nitrate aqueous solution and NO₃⁻, only a small amount of functional groups were introduced, acting as anchor sites and consequently forming the graphene nanoplate-metal oxide composites. The main advantages of this approach are that it does not require cumbersome oxidation of graphite in advance and no need to reduce the composites due to the lower oxidation degree. The microstructures of as-obtained metal oxides on graphene nanoplates can be dramatically controlled by changing the reaction parameters, opening up the possibility for processing the optical and electrochemical properties of the graphene-based nanocomposites.     

Mononitration of phenol derivatives by guanidinium nitrate and silica sulfuric acid under mild conditions

A mixture of guanidinium nitrate and silica sulfuric acid acts as mild and heterogeneous media for the efficient mono nitration of phenolic compounds in dichloromethane at room temperature.     

Density functional theory study of the NO2-sensing mechanism on a WO3 (0 0 1) surface: the role of surface oxygen vacancies in the formation of NO and NO3

The trapping and detection of nitrogen oxide with tungsten trioxide has become a popular research topic in recent years. Knowledge of the complete reaction mechanism for nitrogen oxide adsorption is necessary to improve detector performance. In this work, we used density functional theory (DFT) calculations to study the adsorption characteristics and electron transfer of nitrogen dioxide on an oxygen-deficient monoclinic WO₃ (0 0 1) surface. We observed different reactions of NO₂ on slabs with different O- and WO-terminated WO₃ (0 0 1) surfaces with oxygen vacancies. Our calculations show that the bridging oxygen atom on an oxygen defect on an O-terminated WO₃ (0 0 1) surface is the active site where an NO₂ molecule is oxidised into nitrate and is adsorbed onto the surface. On a WO-terminated (0 0 1) surface, one of the oxygen atoms from the NO₂ molecule fills the oxygen vacancy, and the resulting NO fragment is adsorbed onto a W atom. Both of these adsorption models can cause an increase in the electrical resistance of WO₃. We also calculated the adsorption energies of NO₂ on slabs with different oxygen-deficient WO₃ surfaces.     

Ferric Nitrate/Molibdatophosphoric Acid as a New and Efficient System in the Oxidative Deprotection of Trimethylsilyl Ethers to Corresponding Carbonyl Compounds under Solvent‐Free Conditions

Oxidative deprotection of a variety of trimethylsilyl ethers were performed by Fe(NO₃)₃.9H₂O in the presence of H₃PMo₁₂O₄₀.xH₂O as catalyst at room temperature in good to high yields under solvent‐free conditions.     

Synthesis, Crystal Structure and Second-order Optical Nonlinearity of 6-Nitro-[1,10]phenanthroline-1-ium Nitrate, [HphenNO2]~+NO_3~-

1 INTRODUCTION Since 1,10-phenanthroline (phen) was synthe- sized at the beginning of the 19th century, phen and its metal complexes have been studied extensively. A lot of modified phen ligands (MPL)[1～5] as well as their complexes have been produced and applied in many fields, such as analytic chemistry[6], homo- genous catalysis[7] and chemical engineering[8, 9]. Now Phen and its derivatives play very important roles in supramolecular chemistry[10]. In coordina- tion chemistry, phe…     

Spectral and Structural Regularities Exhibited by Tri- and Tetranitrate Uranyl Complexes in the Crystalline State

Based on an analysis of the low-temperature luminescence spectra of tri- and tetranitrate uranyl compounds, the influence exerted by the nature of outer-sphere cations (Na, K, Rb, NH₄, and Cs) on the position of a purely electron transition in the uranyl ion has been studied. Linear correlation dependences of the position of a purely electron transition on the value of the ionization potential of cations have been established. It is shown that the upper occupied molecular orbital, whose position is determined by the total donating capacity of ligands and their number, is essentially of ligand character.     

硝酸溴与三重态氧原子反应机理的密度泛函研究

用密度泛函理论方法 (B3LYP) ,在 6 311+G(d ,p)水平上对硝酸溴与三重态氧原子的反应进行了研究 ,计算了反应中各驻点物种的平衡构型、振动频率、总能量和零点能 (ZPE) .对计算得到各可能反应途径的过渡态经内禀反应坐标分析加以了证实 ,对反应途径中的键长和能量的变化作了IRC解析 .在B3LYP优化的基础上利用了耦合簇理论方法 (CCSD(T) )在 6 311+G(d ,p)水平上对各驻点物种的单点能进行了修正 .研究表明 ,存在三种可能的反应途径 ,其产物分别为 :cis BrONO和 3 O2 、trans BrONO和 3 O2 以及BrOO和NO2 .其中第三个通道由于活化能垒较低 ,是主要反应 .