ChemInform Abstract: DFT Study of Uranyl Peroxo Complexes with H2O,F‐, OH‐, CO32‐, and NO3‐.

Structural and electronic properties of various uranyl peroxo complexes are examined using scalar relativistic DFT calculations considering only complexes in which the peroxo ligands are coordinated to the uranyl moiety in a bidentate mode.     

Systematic DFT study of gas phase and solvated uranyl and neptunyl complexes [AnO2X4]n (An = U, Np; X = F, Cl, OH, n = -2; X = H2O, n = +2)

The six-valent uranyl and neptunyl complexes [An(VI)O2X4]n (An = U, Np; X = F, Cl, OH, n = -2; X = H2O, n = +2) have been studied within the framework of density functional theory. The relative stabilities of the cis and trans isomers, structural properties, charge distribution, and ligand binding energies have been determined using the modified Perdew-Burke-Ernzerhof functional at the all-electron scalar relativistic level. Uranyl and neptunyl complexes with different ligands have been compared in a systematic fashion, demonstrating close similarity of these actinides in oxidation state VI. In addition, the effect of an aqueous solution has been taken into account with the polarizable continuum model COSMO. Computed averaged ligand binding energies permit one to rationalize the observed different stabilities of the title species in aqueous media.     

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: Ab initio study of the Two Iso‐electronic Molecules NpO‐4 and UO2‐4O.

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: Two‐Electron Three‐Centered Bond in Side‐On (η2) Uranyl(V) Superoxo Complexes.

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: Gas Phase Complexes - Possible Prereactive Precursors in Reactions of Halogens with NH3, H2O,and H2S.

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: 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: Structural and Energetic Properties of Closed Shell XFn (X: Cl,Br, and I; n = 1—7) and XOnFm (X: Cl,Br, and I; n = 1—3; m = 0—6) Molecules and Ions Leading to Stability Predictions for Yet Unknown Compounds.

Atomization energies at 0 K and heats of formation at 0 and 298 K are calculated for the title halogen fluorides and oxofluorides using a composite electronic structure approach based on CCSD(T) computations extrapolated to the complete basis set limit.     

ChemInform Abstract: X2Y2 Isomers: Tuning Structure and Relative Stability Through Electronegativity Differences (X: H,Li, Na,F, Cl,Br, I; Y: O,S, Se,Te).

Density functional calculations on XYYX and X₂YY isomers of the X₂Y₂ species (X: H, Li, Na, F, Cl, Br, I; Y: O, S, Se, Te) show that the XYYX isomers are more stable than the X₂YY forms except for X = F and Y = S and Te, for which the F₂SS and F₂TeTe isomers are slightly more stable.     

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: Computational Study of Analogues of the Uranyl Ion Containing the —N=U=N— Unit: Density Functional Theory Calculations on UO22+, UON+, UN2, UO(NPH3)3+, U(NPH3)24+, [UCl4{NPR3}2] (R: H,Me), and [UOCl4{NP(C6H5)3}]‐

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: Onium Ions. Part 55. Calculational Study of the Protonation of BXH2 and BX2H (X: F and Cl). Structures of BXH3+ and BX2H2+ and Their Dihydrogen Complexes BXH5+ and BX2H4+.

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: Gas Phase Uranyl Activation: Formation of a Uranium Nitrosyl Complex from Uranyl Azide.

The fragmentation chemistry of UO₂(N₃)Cl₂^‐ (obtained by electrospray ionization of MeOH solutions containing UO₂Cl₂ and NaN₃) in the gas phase is investigated using quadrupole ion trap mass spectrometry.     

ChemInform Abstract: Theoretical Study of Binding Interactions and Vibrational Raman Spectra of Water in Hydrogen‐Bonded Anionic Complexes: (H2O)n‐ (n = 2 and 3), H2O×××X‐ (X: F,Cl, Br,and I), and H2O×××M‐ (M: Cu,Ag, and Au).

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.