Article on calculations predicting that carbon tunneling allows the degenerate cope rearrangement of semibullvalene to occur rapidly at cryogenic temperatures.

Article on the correlation of retention factor of analytes in quaternary solvent mobile phases using the Jouyban-Acree model.

Article reports light induced charge separation in a newly synthesized triphenylamine–thiophene-Sc₃N@Iₕ-C₈₀ donor–acceptor conjugate and its C₆₀ analog, triphenylamine–thiophene-C₆₀ conjugate, and the significance of the thiophene spacer in promoting electron transfer events.

Article presents a combination of first principles and quantum ballistic transport calculations to shed important insights from an atomistic viewpoint on the underlying mechanisms governing spin transport in graphene/ CrI₃ junctions.

This study consists of four major areas of research. First, the relationship between and was extended to Lrl nil homoallylic couplings and was used to determine the relative degree of puckering in a series of dihydroaromatic carboxylic acids. Second, the effect of coupling contributions transmitted through space were examined by theoretical calculations of the intermediate neglect of differential overlap finite perturbation theory type (INDO-FPT) including selective overlap reduction experiments to determine the sign and magnitude of the major through-space contributions and the effect of the orientation of the substituent upon the vicinal carbon3 carbon coupling. Third, the dependence of the J upon substituent orientation in norbornanes was empirically investigated by the synthesis of a series of lactones and cyclic ethers whose conformation was rigid and known. Fourth, a large number of norbornanes substituted with methyls in the 1, 3, and 7 position and a carbon-13 labeled substituent in the 2 position were synthesized and studied in order to obtain a variety of vicinal C-C couplings; all the NMR parameters for this series of compounds were determined while the carbon13 labeled substituent was varied from methyl to methylene to carbinol to aldehyde and to carboxylic acid.

The body of information concerning carbon-carbon spin-spin coupling constants now includes a large number of coupling constants, the establishment of a dihedral angular dependence on 3JCC, and the application of 3JCC to conformational analysis. This study adds another dimension to the growing wealth of information associated with 13 C-NMR: the influence of some non-bonded interactions on 3JCC Four types of non-bonded interactions that could influence vicinal carbon-carbon NMR coupling constants were investigated. To facilitate the NMR studies, a variety of 13C-labeled compounds were synthesized.

Authors of the article assert that rate coefficients, k1(T), for the gas-phase reaction of the OH radical with Furan-2,5-dione (maleic anhydride (MA), C4H2O3), a biomass burning related compound, were measured under pseudo first-order conditions in OH using the pulsed laser photolysis - laser induced fluorescence method over a range of temperature and bath gas pressure. Their results are compared with a previous room temperature relative rate study of the OH + MA reaction and significant discrepancy between the studies is discussed. This is the accepted manuscript version of the published article.

This article describes ammonia oxidation experiments conducted at high pressure (30 bar and 100 bar) under oxidizing and stoichiometric conditions, respectively, and temperatures ranging from 450 to 925 K.

Article comments on the claims made by the authors of the original article. The authors of the commentary note flaws in the DFT-based methodology and the commentators describe differences between their application and the original article's described application.