A Quantum-Guided Molecular Mechanics Force Field for the Ferrocene Scaffold.

Ferrocene derivatives have a wide range of applications, including as ligands in asymmetric catalysis, due to their chemical stability, rigid backbone, steric bulk, and ability to encode stereochemical information via planar chirality. Unfortunately, few of the available molecular mechanics force fields incorporate parameters for the accurate study of this important building block. Here, we present a MM3* force field for ferrocenyl ligands, which was generated using the quantum-guided molecular mechanics (Q2MM) method.

Analysis of crash parameters and driver characteristics associated with lower limb injury.

This study aims to investigate changes in frequency, risk, and patterns of lower limb injuries due to vehicle and occupant parameters as a function of vehicle model year. From the National Automotive Sampling System-Crashworthiness Data System, 10,988 observations were sampled and analyzed, representing 4.7 million belted drivers involved in frontal crashes for the years 1998-2010.

Case series analysis of hindfoot injuries sustained by drivers in frontal motor vehicle crashes.

Improvements to vehicle frontal crashworthiness have led to reductions in toe pan and instrument panel intrusions as well as leg, foot, and ankle loadings in standardized crash tests. Current field data, however, suggests the proportion of foot and ankle injuries sustained by drivers in frontal crashes has not decreased over the past two decades. To explain the inconsistency between crash tests results and real world lower limb injury prevalence, this study investigated the injury causation scenario for the specific hind-foot injury patterns observed in frontal vehicle crashes.

Stereoselectivity in Asymmetric Catalysis: The Case of Ruthenium-Catalyzed Ketone Hydrogenation.

The ruthenium-catalyzed asymmetric hydrogenation of simple ketones to generate enantiopure alcohols is an important process widely used in the fine chemical, pharmaceutical, fragrance, and flavor industries. Chiral diphosphine-RuCl2-1,2-diamine complexes are effective catalysts for the reaction giving high chemo- and enantioselectivity. However, no diphosphine-RuCl2-1,2-diamine complex has yet been discovered that is universal for all kinds of ketone substrates, and the ligands must be carefully chosen for each substrate.