Description: This article discusses Abraham model correlations for solute partitioning into o-xylene, m-xylene and p-xylene from both water and the gas phase. Abstract: Experimental data have been compiled from the publisher literature on the partition coefficients of solutes and vapors into o-xylene, m-xylene and p-xylene at 298 K. The logarithms of the water-to-xylene partition coefficients, log P, and gas-to-xylene partition coefficients, log K, were correlated with the Abraham solvation parameter model. The derived mathematical expressions described the observed log P and log K data for the three xylene isomers to within average deviations of 0.14 log units or less.

Description: This article discusses a computational study on the impact of metal identity. Abstract: Metal-mediated formation of C-O bonds is an important transformation that can occur by a variety of mechanisms. Recent studies suggest that oxygen-atom insertion into metal-hydrocarbyl bonds in a reaction that resembles the Baeyer-Villiger transformation is a viable process. In an effort to identify promising new systems, this study is designed to assess the impact of metal identity on such O-atom insertions for the reaction [(bpy)ₓM(Me)(OOH)]ⁿ → [(bpy)ₓM(OMe)(OH)]ⁿ (x = 1 or 2; bpy = 2,2'-bipyridyl; n is varied to maintain the d-electron count at d⁶ or d⁸). Six d⁸-square-planar complexes (M = Ptᴵᴵ, Pdᴵᴵ, Niᴵᴵ, Irᴵ, Rhᴵ, and Coᴵ) and eight d⁶-octahedral systems (M = Irᴵᴵᴵ, Rhᴵᴵᴵ, Coᴵᴵᴵ, Feᴵᴵ, Ruᴵᴵ, Osᴵᴵ, Mnᴵ, and Tcᴵ) are studied. Using density functional theory calculations, the structures and energies of ground-state and transition-state species are elucidated. This study shows clear trends in calculated ∆G‡'s for the O-atom insertions. The organometallic Baeyer-Villiger insertions are favored by lower coordination numbers (x = 1 versus x = 2), earlier transition metals, and first-row (3d) transition metals.

Description: This article accompanies a poster presentation on contributing factors in judgement of fairness by monetary value. Given that the authors have developed for emotional response (Emotional-Gain Model) and a model for fairness (Fairness-Equity Model) that quantified emotional bias and fairness bias, the authors will use these models to reveal the hidden factors contributing to the emotional bias and fairness bias. Using the Ultimatum Game (UG) with human subjects to split a sum of money, the authors compare the responses between sharing $10 vs. $10 million.

Description: This article discusses correlation of solute transfer into toluene and ethylbenzene from water and from the gas phase based on the Abraham model. Experimental data have been compiled from the published literature on the partition coefficients of solutes and vapors into ethylbenzene and toluene at 298 K. The logarithms of the water-to-ethylbenzene and water-to-toluene partition coefficients, log P, and gas-to-ehtylbenzene and gas-to-toluene partition coefficients, log K, were correlated with the Abraham solvation parameter model. The derived mathematical expressions described the observed log P and log K data for the two aromatic hydrocarbon solvents to within average deviations of 0.13 log units or less.

Description: This article discusses current applications of computational chemistry. This virtual issue of JACS Select is devoted to some of the computation chemistry that has recently been published in the Journal of the American Chemical Society (JACS). The 25 articles and Communications that appear in this issue of JACS Select were chosen on the basis of the enthusiasm of the referees for these manuscripts when they were reviewed, as well as on the number of times each of these articles has been accessed online since its publication. Diversity of subject matter was not a criterion used in selecting these 25 articles from the ca. 50 well-reviewed, frequently accessed articles that were initially considered. However, inspection of the list of the subjects covered - from amyloid fibril polymorphism to nucleation of amorphous calcium carbonate; from the structure of solid Li(NH3)4 to the role that solvation plays in the Thorpe-Ingold effect; and to the nonstatistical, gas-phase dynamics of [1,5] hydrogen shifts in chemically activated cyclopentadiene - reveals the diverse nature of some of the best papers in computational chemistry that have been published recently in JACS.