Structural,electronic, and mechanical properties of cubic TiO_2:A first-principles study

We present an analysis of structural, electronic, and mechanical properties of cubic titanium dioxide(TiO_2) using an all electron orthogonalzed linear combinations of atomic orbitals(OLCAO) basis set under the framework of density functional theory(DFT). The structural property, especially the lattice constant a, and the electronic properties such as the band diagram and density of states(DOS) are studied and analyzed. The mechanical properties such as bulk moduli, shear moduli, Young's Moduli, and Poison's ratio are also investigated thoroughly. The calculations are carried out on shear moduli and anisotropy factor for cubic TiO_2. The Vickers hardness is also tested for fluorite and pyrite cubic-structured TiO_2. Furthermore, the results are compared with the previous theoretical and experimental results. It is found that DFTbased simulation produces results which are approximation to experimental results, whereas the calculated elastic constants are better than the previous theoretical and experimental values.     

Total synthesis of the 2,6-disubstituted piperidine alkaloid (−)-andrachcinidine

The total synthesis of the 2,6-disubstituted piperidine alkaloid (?)-andrachcinidine is reported using Keck’s asymmetric allylation, Sharpless epoxidation, nucleophilic substitution, and intramolecular aza-Michael addition as the key steps.     

An Ultra-Microporous Metal–Organic Framework with Exceptional Xe Capacity

Molecular confinement plays a significant effect on trapped gas and solvent molecules. A fundamental understanding of gas adsorption within the porous confinement provides information necessary to design a material with improved selectivity. In this regard, metal–organic framework (MOF) adsorbents are ideal candidate materials to study confinement effects for weakly interacting gas molecules, such as noble gases. Among the noble gases, xenon (Xe) has practical applications in the medical, automotive and aerospace industries. In this Communication, we report an ultra-microporous nickel-isonicotinate MOF with exceptional Xe uptake and selectivity compared to all benchmark MOF and porous organic cage materials. The selectivity arises because of the near perfect fit of the atomic Xe inside the porous confinement. Notably, at low partial pressure, the Ni–MOF interacts very strongly with Xe compared to the closely related Krypton gas (Kr) and more polarizable CO₂. Further ¹²⁹Xe NMR suggests a broad isotropic chemical shift due to the reduced motion as a result of confinement.     

Formation of CuCo Alloy From Their Oxide Mixtures Through Reduction by Low-Temperature Hydrogen Plasma

Plasma Chemistry and Plasma Processing - Experimental results of a new method of production of CuCo alloy of composition 95Cu–5Co from the reduction of the mixture of cupric oxide (CuO) and...     

First stereoselective total synthesis of decytospolides A and B

The first synthesis of bioactive decytospolides A and B adopting an oxa-Michael addition as the key step is reported.     

Hexavalent Chromium-Thioacetamide Redox System Initiated Polymerization of Acrylonitrile

Polymerization of acrylonitrile initiated by the Cr⁶⁺/thioacetamide redox system was studied in nitrogen atmosphere in the temperature range 35–45°C. The rate of polymerization and the rate of Cr⁶⁺ ion disappearance were measured. The effect of certain water-miscible organic solvents, neutral electrolytes, and complexing agents on the rate of polymerization was investigated. Chromic acid alone did not initiate the polymerization under deaerated and undeaerated conditions. Depending on the results obtained, a suitable kinetic scheme was proposed and various rate parameters were evaluated.     

The standard molar enthalpy of formation of LnPO4(s) (Ln = La, Nd, Sm) by solution calorimetry

The standard molar enthalpy of formation of LaPO₄(s), NdPO₄(s), and SmPO₄(s) has been determined using an isoperibol solution calorimeter. The solution calorimeter vessel was held at 298.15 K. The precipitation reaction between aqueous solution of rare-earth chloride (LnCl₃(aq.)) and ammoniacal solution of ammonium dihydrogen phosphate (NH₄H₂PO₄(aq.)) was studied. The temperature of the calorimeter vessel was measured before, during, and after the reaction. The enthalpy change due to precipitation of LaPO₄(s), NdPO₄(s), or SmPO₄(s) from required solutions was measured at 298.15 K. Using these values and other auxiliary data from the literature, thermochemical reaction scheme were devised to calculate the standard enthalpy of formation of each phosphate compound i.e., LaPO₄(s), NdPO₄(s), and SmPO₄(s). The calculated values for LaPO₄(s), NdPO₄(s), and SmPO₄(s) at 298.15 K were found to be ?1947.5 ± 3.2, ?1938.3 ± 3.6, and ?1942.9 ± 3.4 kJ mol^?1, respectively.