Treatment of the 2,5-bis(2'-pyridyl)pyrrolato (PDP-) anion with {Ru(COD)Cl2}n in THF readily yielded [Ru(PDP)(COD)Cl] (1) in almost quantitative yield. Anion metathesis of 1 in organic solvent by NO3- and OTf- (OTf- = triflato) gave [Ru(PDP)(COD)(NO3)] (2) and [Ru(PDP)(COD)(OTf)] (3), and in aqueous solution by BF4- and PF6- afforded aqueous complexes [Ru(PDP)(COD)(H2O)](BF4) (4+·BF4-) and [Ru(...

The influence of electrostatic interactions on the free energy of proton coupled electron transfer in biomimetic oxomanganese complexes inspired by the oxygen-evolving complex (OEC) of photosystem II (PSII) are investigated. The reported study introduces an enhanced multiconformer continuum electrostatics (MCCE) model, parametrized at the density functional theory (DFT) level with a classical v...

Four low-dimensional ytterbium(iii)-organic compounds through hydrothermal reactions of quinoline-2,3-dicarboxylic acid (2,3-H2qldc) and oxalic acid (H2ox) with Yb2O3, namely, [Yb(2,3-qldc)(ox)1/2(H2O)3·(H2O)4]n (1), [Yb(2,3-qldc)(ox)1/2(H2O)2·(H2O)2]n (2), [Yb(2,3-Hqldc)(ox)(H2O)2·(H2O)]n (3) and [Yb(2,3-Hqldc)(ox)(H2O)·(H2O)2]n (4), were first synthesized and characterized by elemental analys...

We present laboratory studies of the radiolysis of pure (97%) solid H2O2 films by 50 keV H+ at 17 K. Using UV-visible and infrared reflectance spectroscopies, a quartz-crystal microbalance, and a mass spectrometer, we measured the absolute concentrations of the H2O, O2, H2O2, and O3 products as a function of irradiation fluence. Ozone was identified by both UV and infrared spectroscopies and O2...

The growing global demand for renewable energy sources has pushed renewable, green to the forefront, among which production of hydrogen gas from water occupies a significant place. To realize this goal, researchers across globe are developing various systems that could swiftly catalyze evolution reaction (HER) in highest possible yield. In present work, electrocatalytic HER performances pyridox...

The reaction of 3-(2,4-dicarboxyphenyl)-2,6-pyridinedicarboxylic acid (H4dppd) with rare earth nitrates under hydrothermal conditions generated a series of new two-dimensional (2D) coordination polymers, namely {[La(Hdppd)(H2O)2·(H2O)2]n (1), [Ln2(Hdppd)2(H2O)4·(H2O)3]n [Ln = Sm (2), Eu (3)] and [Ln(Hdppd)(H2O)3·H2O]n [Ln = Gd (4), Tb (5), Dy (6), Ho (7), Er (8)] [Hdppd = 3-(2,4-dicarboxyphenyl...

Detection of life on other planets requires identification of biosignatures, i.e., observable planetary properties that robustly indicate the presence of a biosphere. One of the most widely accepted biosignatures for an Earth-like planet is an atmosphere where oxygen is a major constituent. Here we show that lifeless habitable zone terrestrial planets around any star type may develop oxygen-dom...

[1] Aircraft measurements in the Hekla, Iceland volcanic plume in February 2000 revealed large quantities of hydrogen halides within the stratosphere correlated to volcanic SO2. Investigation of the longer-term stratospheric impact of these emissions, using the 3D chemical transport model, SLIMCAT suggests that volcanic enhancements of H2O and HNO3 increased HNO3 3H2O particle availability with...

The reaction of Criegee intermediates (CI) with ozone, O3, has been re-examined with higher levels of theory, following earlier reports that O3 could be a relevant sink of CI. The updated rate coefficients indicate that the reaction is somewhat slower than originally anticipated, and is not expected to play a role in the troposphere. In experimental (laboratory) conditions, the CI + O3 reaction...

Ab initio calculations using large multiconfigurational self-consistent field wave functions and density functional theory are presented for the rotational g tensors of HOF, H2O, H2S and O3. Rapid convergence toward the basis-set limit is ensured using rotational London atomic orbitals. The effect of zero-point vibrational corrections and the choice of molecular geometries are analyzed and the ...