ChemInform Abstract: An 18‐Electron System Containing a Superheavy Element: Theoretical Studies of Sg@Au12.

With reference to the high‐symmetric structure and significant stability of M@Au₁₂ cage molecules (M = group 6 transition element), the geometric and electronic structures as well as bonding of various Sg@Au₁₂ isomers are investigated by DFT (PW91, PBE, B3LYP) and wave function theory (MP2, CCSD(T)) approaches.     

ChemInform Abstract: Gold Oxyfluorides,Au(OF)n (n = 1—6): Novel Superhalogens with Oxyfluoride Ligands.

Applying gradient corrected DFT (Gaussian 09 program) with the gradient corrected hybrid form of exchange‐correlation potentials B3LYP, Au(OF)_n complexes (n = 1—6) and their anions are systematically studied.     

ChemInform Abstract: Density Functional Theory Calculations of UO2 Oxidation: Evolution of UO2‐x,U4O9‐y,U3O7, and U3O8.

DFT calculations of UO₂ oxidation indicate stable compounds U₄O_8.889, U₃O₇, and U₃O_7.333, which are based on ordering of split quad‐interstitial clusters.     

ChemInform Abstract: Structures and Bonding of Auropolyboroenes [Au2(B4)xB3]‐, [Au2(B4)xB2]2‐ and [Au2(B4)xB]+(x = 2, 3): Comparison with Dihydride Polyboroenes.

Equilibrium structures of title ions are determined by DFT calculations (TPSS with the τ‐dependent gradient‐corrected functional as implemented in the GAUSSIAN09 code).     

Phase Stability and Site Preference of the Disordered TbCu7‐Type Compound PrCo7‐xTx (T: Ti,Zr, Hf,Cu)

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.     

ChemInform Abstract: Ab initio Study of the Structure and Stability of L2AO3 and MAO3 Carbonates,Silicates, Nitrates,Phosphates, Borates,and Aluminates (L: Li and Na; M: Ba and Mg; and A: C,Si, N+, P+, B-, and Al-).

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.     

ChemInform Abstract: Pressure‐Induced Formation of Molecular B2X4(μ‐X)2 (X: Cl,Br, I) Species.

Gas‐phase formation and decomposition of the boron(III) halides of title is explored by CCSD(T) and MP2 ab initio calculations.     

ChemInform Abstract: Structure Determination of Gold Clusters by Trapped Ion Electron Diffraction: Au‐14—Au‐19.

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.     

ChemInform Abstract: Compressed Cesium Polyhydrides: Cs+ Sublattices and H3‐ Three‐Connected Nets.

Evolutionary algorithms coupled with first‐principles DFT calculations are employed to predict the structure of cesium polyhydrides under pressure.     

ChemInform Abstract: Dots versus Antidots: Computational Exploration of Structure,Magnetism, and Half‐Metallicity in Boron‐Nitride Nanostructures

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.     

ChemInform Abstract: B182‐: A Quasi‐Planar Bowl Member of the Wankel Motor Family.

Bowl‐like structured B₁₈^2‐ as the fifth member of the so‐called “Wankel motor” family is found.     

ChemInform Abstract: Structure and Reactivity of Binary Au12Pt Cluster.

An all‐electron scalar relativistic calculation on the geometrical structure and reactivity of Au₁₂Pt cluster is performed by DFT with the generalized gradient approximation at PW91 level.