Quantum Chemical Calculations of Reduction Potentials of AnO2+2/AnO+2 (An: U,Np, Pu,Am) and Fe3+/Fe2+ Couples.

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.     

A Theoretical Study of the Inner-Sphere Disproportionation Reaction Mechanism of the Pentavalent Actinyl Ions

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.     

Energy Decomposition Analysis of Metal—Metal Bonding in [M2X8]2‐ (X: Cl,Br) Complexes of 5f (U,Np, Pu), 5d (W,Re, Os), and 4d (Mo,Tc, Ru) Elements.

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: The Valence States of Copernicium and Flerovium.

Two‐component ZORA (Zeroth Order Regular Approximation to the Dirac equation) DFT calculations are used to analyze the valence states of Cn and Fl.     

ChemInform Abstract: Solution Chemistry of Element 106: Theoretical Predictions of Hydrolysis of Group 6 Cations Mo,W, and Sg.

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: Local Structure in Americium and Californium Hexacyanoferrates — Comparison with Their Lanthanide Analogues.

The actinide(III) hexacyanoferrates Am^III/Fe^II(CN)₆ and Cf^III/Fe^II(CN)₆ are structurally characterized by IR and X‐ray absorption spectroscopy.     

Exploring the actinide-actinide bond: theoretical studies of the chemical bond in Ac2, Th2, Pa2, and U2

Multiconfigurational quantum chemical methods (CASSCF/CASPT2) have been used to study the chemical bond in the actinide diatoms Ac2, Th2, Pa2, and U2. Scalar relativistic effects and spin-orbit coupling have been included in the calculations. In the Ac2 and Th2 diatoms the atomic 6d, 7s, and 7p orbitals are the significant contributors to the bond, while for the two heavier diatoms, the 5f orbitals become increasingly important. Ac2 is characterized by a double bond with a 3Sigmag-(0g+) ground state, a bond distance of 3.64. A, and a bond energy of 1.19 eV. Th2 has quadruple bond character with a 3Dg(1g) ground state. The bond distance is 2.76 A and the bond energy (D0) 3.28 eV. Pa2 is characterized by a quintuple bond with a 3Sigmag-(0g+) ground state. The bond distance is 2.37 A and the bond energy 4.00 eV. The uranium diatom has also a quintuple bond with a 7Og (8g) ground state, a bond distance of 2.43 A, and a bond energy of 1.15 eV. It is concluded that the strongest bound actinide diatom is Pa2, characterized by a well-developed quintuple bond.     

On the Paucity of Molecular Actinide Complexes with Unsupported Metal—Metal Bonds: A Comparative Investigation of the Electronic Structure and Metal—Metal Bonding in U2X6 (X: Cl,F, OH,NH2, CH3) Complexes and d‐Block Analogues

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: Stabilization of a Germanium—Oxygen Double Bond: A Theoretical Study.

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: Theoretical Study of Mg+—X and [X—Mg—Y]+ Complexes Important in the Chemistry of Ionospheric Magnesium (X,Y: H2O,CO2, N2, O2, and O).

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.